4-Hydroxy-4- (trifluoromethyl) cyclohexanecarboxylic acid

CAT: 0127-PC201037Size: 1 EachDry Ice: NoHazardous: No

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CAS Number

1163729-47-2

MDL Number

MFCD13659409

Purity

95%

Smiles

OC(=O)C1CCC(O)(CC1)C(F)(F)F

Chemical Information

4-Hydroxy-4-(trifluoromethyl)cyclohexane-1-carboxylic acid

CAS Number	1163729-47-2
PubChem CID	57345813
IUPAC Name	4-hydroxy-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
Molecular Formula	C8H11F3O3
Molecular Weight	212.17
XLogP	1.3
Topological Polar Surface Area	57.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Heavy Atom Count	14
Formal Charge	0
Complexity	228

SMILES

C1CC(CCC1C(=O)O)(C(F)(F)F)O

InChI

InChI=1S/C8H11F3O3/c9-8(10,11)7(14)3-1-5(2-4-7)6(12)13/h5,14H,1-4H2,(H,12,13)

InChIKey

FIUBKGKIMNZJSO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1163729-47-2

CID: 57345813

Formula: C8H11F3O3

MW: 212.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	212.17
XLogP3	1.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Exact Mass	212.06602869
Monoisotopic Mass	212.06602869
Topological Polar Surface Area	57.5 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	228
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
PC906397-01	Cis-4- (trifluoromethyl) cyclohexanecarboxylic acid
PC201120-01	(1R,4R) -4- (Trifluoromethyl) cyclohexanecarboxylic acid
PC520700-01	4- (Trifluoromethyl) cyclohexanecarboxylic acid methyl ester
PC510127	4-Oxo-1-[4- (trifluoromethyl) phenyl]cyclohexanecarboxylic acid
PC1006663-01	3- (Trifluoromethyl) cyclohexanecarboxylic acid
PC520811-01	2- (Trifluoromethyl) cyclohexanecarboxylic acid
OR951583-01	1-Hydroxy-cyclohexanecarboxylic acid
PC510121	4-Oxo-1-[3- (trifluoromethyl) phenyl]cyclohexanecarboxylic acid
OR75631-01	4- (4-Chlorophenyl) cyclohexanecarboxylic acid
OR1046711-01	4- (Benzyloxy) cyclohexanecarboxylic acid

Catalog	Name
432670-01	4-Hydroxy-4- (trifluoromethyl) cyclohexanecarboxylic acid
sc-348463A	4- (trifluoromethyl) cyclohexanecarboxylic acid
sc-476514	Cis-4- (Trifluoromethyl) cyclohexanecarboxylic Acid
sc-391149	Trans-4- (Trifluoromethyl) cyclohexanecarboxylic Acid
EAA35084	4-Hydroxy-1-cyclohexanecarboxylic Acid ́-Lactone
sc-226442	4- (Trifluoromethyl) cyclohexanecarboxylic acid, mixture of cis and trans
sc-491077	Rac-3-Hydroxy-4-isopropyl-cyclohexanecarboxylic Acid
sc-486503	4-Hydroxy-1-cyclohexanecarboxylic Acid delta-Lactone
429098-01	4- (4-Chlorophenyl) cyclohexanecarboxylic Acid
sc-348183	4- (aminocarbonyl) cyclohexanecarboxylic acid