5-(chloromethyl)-2-cyano-3-(difluoromethyl)benzoic acid

C10H6ClF2NO2 — CID 131378793

IUPAC5-(chloromethyl)-2-cyano-3-(difluoromethyl)benzoic acid
SMILESN#Cc1c(C(=O)O)cc(CCl)cc1C(F)F
InChIInChI=1S/C10H6ClF2NO2/c11-3-5-1-6(9(12)13)8(4-14)7(2-5)10(15)16/h1-2,9H,3H2,(H,15,16)
InChIKeyOAPHDCFFSXRUOL-UHFFFAOYSA-N
MW245.61 g/mol
LogP2.93
Rot. Bonds3

About 5-(chloromethyl)-2-cyano-3-(difluoromethyl)benzoic acid

5-(chloromethyl)-2-cyano-3-(difluoromethyl)benzoic acid (PubChem CID 131378793) has the molecular formula C10H6ClF2NO2 and a molecular weight of 245.61 g/mol. Its IUPAC name is 5-(chloromethyl)-2-cyano-3-(difluoromethyl)benzoic acid.

Molecular Properties

Compound Name5-(chloromethyl)-2-cyano-3-(difluoromethyl)benzoic acid
PubChem CID131378793
Molecular FormulaC10H6ClF2NO2
Molecular Weight245.61 g/mol
Exact Mass245.01
IUPAC Name5-(chloromethyl)-2-cyano-3-(difluoromethyl)benzoic acid
SMILESN#Cc1c(C(=O)O)cc(CCl)cc1C(F)F
InChIInChI=1S/C10H6ClF2NO2/c11-3-5-1-6(9(12)13)8(4-14)7(2-5)10(15)16/h1-2,9H,3H2,(H,15,16)
InChIKeyOAPHDCFFSXRUOL-UHFFFAOYSA-N
XLogP2.93
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.61
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(chloromethyl)-2-cyano-3-(difluoromethyl)benzoic 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-cyano-3-(difluoromethyl)-5-hydroxybenzoic acid
CID 119024386
3-bromo-5-(chloromethyl)-2-cyanobenzoic acid
CID 130849264
3-(chloromethyl)-2-cyano-4-(difluoromethyl)benzoic acid
CID 131378688
5-(chloromethyl)-3-cyano-2-fluorobenzoic acid
CID 131143725
2-(chloromethyl)-5-cyano-4-(difluoromethyl)benzoic acid
CID 131378683
2-[5-(chloromethyl)-2-cyano-3-fluorophenyl]acetic acid
CID 131370900
5-(chloromethyl)-3-(difluoromethyl)pyridine-2-carboxylic acid
CID 130098409
2-(bromomethyl)-3-cyano-6-(difluoromethyl)pyridine-4-carboxylic acid
CID 130078991
2-acetyl-6-(difluoromethyl)-4-ethoxybenzonitrile
CID 171030907
2-(chloromethyl)-6-cyano-4-(difluoromethyl)pyridine-3-carboxylic acid
CID 118804269
ethyl 3-(chloromethyl)-4-cyano-5-(difluoromethyl)benzoate
CID 134651184
ethyl 5-(chloromethyl)-3-cyano-2-(difluoromethyl)benzoate
CID 134651196

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-2-cyano-3-(difluoromethyl)benzoic acid?
The IUPAC name of 5-(chloromethyl)-2-cyano-3-(difluoromethyl)benzoic acid (CID 131378793) is 5-(chloromethyl)-2-cyano-3-(difluoromethyl)benzoic acid.
What is the SMILES notation for 5-(chloromethyl)-2-cyano-3-(difluoromethyl)benzoic acid?
The canonical SMILES for 5-(chloromethyl)-2-cyano-3-(difluoromethyl)benzoic acid is N#Cc1c(C(=O)O)cc(CCl)cc1C(F)F.
What is the InChIKey of 5-(chloromethyl)-2-cyano-3-(difluoromethyl)benzoic acid?
The InChIKey is OAPHDCFFSXRUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF2NO2/c11-3-5-1-6(9(12)13)8(4-14)7(2-5)10(15)16/h1-2,9H,3H2,(H,15,16).
What are the key properties of 5-(chloromethyl)-2-cyano-3-(difluoromethyl)benzoic acid?
5-(chloromethyl)-2-cyano-3-(difluoromethyl)benzoic acid has a molecular weight of 245.61 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-cyano-3-(difluoromethyl)benzoic acid is sourced from PubChem (CID 131378793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).