1- (3,4-Difluorophenyl) cyclohexanecarbonitrile

CAT: 0127-PC1006440-03Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-PC1006440-03Size:250 mg

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CAS Number

944352-59-4

MDL Number

MFCD11036792

Purity

95%

Smiles

N#CC1(C2=CC=C(F)C(F)=C2)CCCCC1

Chemical Information

1-(3,4-Difluorophenyl)cyclohexanecarbonitrile

CAS Number	944352-59-4
PubChem CID	66685213
IUPAC Name	1-(3,4-difluorophenyl)cyclohexane-1-carbonitrile
Molecular Formula	C13H13F2N
Molecular Weight	221.25
XLogP	3.7
Topological Polar Surface Area	23.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	16
Formal Charge	0
Complexity	288

SMILES

C1CCC(CC1)(C#N)C2=CC(=C(C=C2)F)F

InChI

InChI=1S/C13H13F2N/c14-11-5-4-10(8-12(11)15)13(9-16)6-2-1-3-7-13/h4-5,8H,1-3,6-7H2

InChIKey

UJXVASZCOADOKY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 944352-59-4

CID: 66685213

Formula: C13H13F2N

MW: 221.25

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	221.25
XLogP3	3.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	221.10160574
Monoisotopic Mass	221.10160574
Topological Polar Surface Area	23.8 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	288
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
PC103766-01	1- (4-Fluorophenyl) cyclohexanecarbonitrile
OR1087205-01	1- (4-methoxybenzoyl) cyclohexanecarbonitrile
OR1008951-01	1- (4-Methoxyphenyl) Cyclohexanecarbonitrile
OR27707-01	Cyclohexanecarbonitrile
OR1083995-01	1- (Cyclohexylthio) cyclohexanecarbonitrile
OR1093643-01	1-ethyl-Cyclohexanecarbonitrile
OR27708-01	1- (Chloromethyl) cyclohexanecarbonitrile
OR1093061-01	1- (Ethylthio) cyclohexanecarbonitrile
OR1092289-01	1-acetyl-Cyclohexanecarbonitrile
OR1079576-01	1- (Cyanomethyl) Cyclohexanecarbonitrile

Catalog	Name
SDC65769-01	4- (Trifluoromethyl) cyclohexanecarbonitrile
408146-01	1- (4-Fluorophenyl) cyclohexanecarbonitrile
VVB68860-01	4-Oxo-1- (3-pyridinyl) -cyclohexanecarbonitrile
sc-281889	1- (4-methylphenyl) cyclohexanecarbonitrile
sc-264598	1- (4-Methoxyphenyl) -1-cyclohexanecarbonitrile
FDA13911-01	4-Oxo-1- (2-pyridinyl) cyclohexanecarbonitrile
YTA92379-01	Trans-4-N-Boc-Aminomethyl-cyclohexanecarbonitrile
sc-332142	1- (2-Chloro-4-fluoropenyl) -cyclohexanecarbonitrile
MBS6037514-01	4-Benzyloxy-1-cyclohexanecarbonitrile (cis/trans mixture)
sc-333563A	1-[4- (chloroacetyl) piperazin-1-yl]cyclohexanecarbonitrile