2-[2-(chloromethyl)-5-cyano-3-(trifluoromethyl)phenyl]acetic acid

C11H7ClF3NO2 — CID 134619967

IUPAC2-[2-(chloromethyl)-5-cyano-3-(trifluoromethyl)phenyl]acetic acid
SMILESN#Cc1cc(CC(=O)O)c(CCl)c(C(F)(F)F)c1
InChIInChI=1S/C11H7ClF3NO2/c12-4-8-7(3-10(17)18)1-6(5-16)2-9(8)11(13,14)15/h1-2H,3-4H2,(H,17,18)
InChIKeyHNDGDIMHIHKZID-UHFFFAOYSA-N
MW277.63 g/mol
LogP2.94
Rot. Bonds3

About 2-[2-(chloromethyl)-5-cyano-3-(trifluoromethyl)phenyl]acetic acid

2-[2-(chloromethyl)-5-cyano-3-(trifluoromethyl)phenyl]acetic acid (PubChem CID 134619967) has the molecular formula C11H7ClF3NO2 and a molecular weight of 277.63 g/mol. Its IUPAC name is 2-[2-(chloromethyl)-5-cyano-3-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(chloromethyl)-5-cyano-3-(trifluoromethyl)phenyl]acetic acid
PubChem CID134619967
Molecular FormulaC11H7ClF3NO2
Molecular Weight277.63 g/mol
Exact Mass277.01
IUPAC Name2-[2-(chloromethyl)-5-cyano-3-(trifluoromethyl)phenyl]acetic acid
SMILESN#Cc1cc(CC(=O)O)c(CCl)c(C(F)(F)F)c1
InChIInChI=1S/C11H7ClF3NO2/c12-4-8-7(3-10(17)18)1-6(5-16)2-9(8)11(13,14)15/h1-2H,3-4H2,(H,17,18)
InChIKeyHNDGDIMHIHKZID-UHFFFAOYSA-N
XLogP2.94
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.63
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-[2-(chloromethyl)-5-cyano-3-(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

2-[5-cyano-2-methyl-3-(trifluoromethyl)phenyl]acetic acid
CID 134629969
ethyl 2-[2-(aminomethyl)-5-cyano-3-(trifluoromethyl)phenyl]acetate
CID 134655045
4-(aminomethyl)-3-chloro-5-(trifluoromethyl)benzonitrile
CID 171015306
methyl 2-[4-cyano-2-fluoro-6-(trifluoromethyl)phenyl]acetate
CID 165344465
4-(2-chloroacetyl)-3-methyl-5-(trifluoromethyl)benzonitrile
CID 170995788
4-(bromomethyl)-3-iodo-5-(trifluoromethyl)benzonitrile
CID 171020014
methyl 2-[2-bromo-5-cyano-3-(trifluoromethyl)phenyl]acetate
CID 134634220
3-(aminomethyl)-4-iodo-5-(trifluoromethyl)benzonitrile
CID 171019295
2-(4-cyano-2-fluoro-6-sulfanylphenyl)acetic acid
CID 131093497
2-(2-chloro-4-cyano-6-fluorophenyl)acetic acid
CID 119001594
ethyl 2-[2-(chloromethyl)-5-cyano-3-(difluoromethyl)phenyl]acetate
CID 134632100
2-[2-(chloromethyl)-6-cyano-3-(trifluoromethylsulfanyl)phenyl]acetic acid
CID 134620000

Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)-5-cyano-3-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-[2-(chloromethyl)-5-cyano-3-(trifluoromethyl)phenyl]acetic acid (CID 134619967) is 2-[2-(chloromethyl)-5-cyano-3-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[2-(chloromethyl)-5-cyano-3-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-[2-(chloromethyl)-5-cyano-3-(trifluoromethyl)phenyl]acetic acid is N#Cc1cc(CC(=O)O)c(CCl)c(C(F)(F)F)c1.
What is the InChIKey of 2-[2-(chloromethyl)-5-cyano-3-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is HNDGDIMHIHKZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3NO2/c12-4-8-7(3-10(17)18)1-6(5-16)2-9(8)11(13,14)15/h1-2H,3-4H2,(H,17,18).
What are the key properties of 2-[2-(chloromethyl)-5-cyano-3-(trifluoromethyl)phenyl]acetic acid?
2-[2-(chloromethyl)-5-cyano-3-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 277.63 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)-5-cyano-3-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 134619967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).