2-[2-cyano-5-(difluoromethyl)-4-(trifluoromethyl)phenyl]acetic acid

C11H6F5NO2 — CID 119020913

IUPAC2-[2-cyano-5-(difluoromethyl)-4-(trifluoromethyl)phenyl]acetic acid
SMILESN#Cc1cc(C(F)(F)F)c(C(F)F)cc1CC(=O)O
InChIInChI=1S/C11H6F5NO2/c12-10(13)7-1-5(3-9(18)19)6(4-17)2-8(7)11(14,15)16/h1-2,10H,3H2,(H,18,19)
InChIKeyVHFOPQMGUOXXDZ-UHFFFAOYSA-N
MW279.16 g/mol
LogP3.14
Rot. Bonds3

About 2-[2-cyano-5-(difluoromethyl)-4-(trifluoromethyl)phenyl]acetic acid

2-[2-cyano-5-(difluoromethyl)-4-(trifluoromethyl)phenyl]acetic acid (PubChem CID 119020913) has the molecular formula C11H6F5NO2 and a molecular weight of 279.16 g/mol. Its IUPAC name is 2-[2-cyano-5-(difluoromethyl)-4-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-cyano-5-(difluoromethyl)-4-(trifluoromethyl)phenyl]acetic acid
PubChem CID119020913
Molecular FormulaC11H6F5NO2
Molecular Weight279.16 g/mol
Exact Mass279.03
IUPAC Name2-[2-cyano-5-(difluoromethyl)-4-(trifluoromethyl)phenyl]acetic acid
SMILESN#Cc1cc(C(F)(F)F)c(C(F)F)cc1CC(=O)O
InChIInChI=1S/C11H6F5NO2/c12-10(13)7-1-5(3-9(18)19)6(4-17)2-8(7)11(14,15)16/h1-2,10H,3H2,(H,18,19)
InChIKeyVHFOPQMGUOXXDZ-UHFFFAOYSA-N
XLogP3.14
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.16
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[2-cyano-5-(difluoromethyl)-4-(trifluoromethyl)phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(difluoromethyl)-2,5-bis(trifluoromethyl)benzonitrile
CID 119011408
ethyl 2-cyano-5-(difluoromethyl)-4-(trifluoromethyl)benzoate
CID 134641692
2-[4-cyano-5-methyl-2-(trifluoromethyl)phenyl]acetic acid
CID 134628107
5-cyano-6-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylic acid
CID 133107036
5-acetyl-2-(difluoromethyl)-4-(trifluoromethyl)benzonitrile
CID 171030905
ethyl 2-[2-cyano-5-(difluoromethyl)-4-hydroxyphenyl]acetate
CID 134654491
2-[4-cyano-3-(difluoromethyl)-6-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 118850473
4-(hydroxymethyl)-2,5-bis(trifluoromethyl)benzonitrile
CID 118997715
2-[2-bromo-3-cyano-6-(trifluoromethyl)phenyl]acetic acid
CID 119005861
2-(chloromethyl)-5-cyano-4-(difluoromethyl)benzoic acid
CID 131378683
2-[2-cyano-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid
CID 119010158
methyl 2-[3-cyano-6-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 133106301

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyano-5-(difluoromethyl)-4-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-[2-cyano-5-(difluoromethyl)-4-(trifluoromethyl)phenyl]acetic acid (CID 119020913) is 2-[2-cyano-5-(difluoromethyl)-4-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[2-cyano-5-(difluoromethyl)-4-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-[2-cyano-5-(difluoromethyl)-4-(trifluoromethyl)phenyl]acetic acid is N#Cc1cc(C(F)(F)F)c(C(F)F)cc1CC(=O)O.
What is the InChIKey of 2-[2-cyano-5-(difluoromethyl)-4-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is VHFOPQMGUOXXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F5NO2/c12-10(13)7-1-5(3-9(18)19)6(4-17)2-8(7)11(14,15)16/h1-2,10H,3H2,(H,18,19).
What are the key properties of 2-[2-cyano-5-(difluoromethyl)-4-(trifluoromethyl)phenyl]acetic acid?
2-[2-cyano-5-(difluoromethyl)-4-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 279.16 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyano-5-(difluoromethyl)-4-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 119020913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).