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Compound Fr13044

CAT: 0931-Fr13044-01Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0931-Fr13044-01Size:200 mg
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CAS Number
175204-82-7
Purity
0.9693
Bioactivity
Compound Fr13044, with CAS No. 175204-82-7, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound Fr13044 provides a structural basis and research tool for the design and screening of novel drug candidates, and is commonly used in drug discovery, drug synthesis, and related research.
Smiles
COC(=O)C1=C(C=CN=C1)C(F)(F)F
Molecular Formula
C8H6F3NO2
Molecular Weight
205.13
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Methyl 4-(trifluoromethyl)nicotinate

Methyl 4-(trifluoromethyl)nicotinate is a member of pyridines and an aromatic carboxylic acid.

CAS Number175204-82-7
PubChem CID2775680
IUPAC Namemethyl 4-(trifluoromethyl)pyridine-3-carboxylate
Molecular FormulaC8H6F3NO2
Molecular Weight205.13
XLogP1.6
Topological Polar Surface Area39.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count14
Formal Charge0
Complexity217
SMILES
COC(=O)C1=C(C=CN=C1)C(F)(F)F
InChI
InChI=1S/C8H6F3NO2/c1-14-7(13)5-4-12-3-2-6(5)8(9,10)11/h2-4H,1H3
InChIKey
RFUABQNZKSSKRX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Methyl 4-(trifluoromethyl)nicotinate
CAS: 175204-82-7
CID: 2775680
Formula: C8H6F3NO2
MW: 205.13
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight205.13
XLogP31.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass205.03506292
Monoisotopic Mass205.03506292
Topological Polar Surface Area39.2 Ų
Heavy Atom Count14
Formal Charge0
Complexity217
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Related Products

CatalogName
Fr13045-01Compound Fr13045
Fr13344-01Compound Fr13344
Fr13047-01Compound Fr13047
Fr13042-01Compound Fr13042
Fr13644-01Compound Fr13644
Fr14044-01Compound Fr14044
Fr13944-01Compound Fr13944
Fr13544-01Compound Fr13544
Fr13144-01Compound Fr13144
Fr13084-01Compound Fr13084

Alternative Products

CatalogName
ALX-550-516-M025Compound A
A8197-5.1Compound 56
C8444-50Compound C108
C5824-10GPR120 Compound A
B7337-5Compound 401
XXC35825-01Compound 3a
HY-U00358Compound 2
HY-14176-01Compound E
2573-5Compound 112254
1898-1000Compound 34

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