3-(chloromethyl)-5-cyano-4-(difluoromethoxy)benzoic acid

C10H6ClF2NO3 — CID 134626533

IUPAC3-(chloromethyl)-5-cyano-4-(difluoromethoxy)benzoic acid
SMILESN#Cc1cc(C(=O)O)cc(CCl)c1OC(F)F
InChIInChI=1S/C10H6ClF2NO3/c11-3-6-1-5(9(15)16)2-7(4-14)8(6)17-10(12)13/h1-2,10H,3H2,(H,15,16)
InChIKeyDOKHQUVNSFGDLA-UHFFFAOYSA-N
MW261.61 g/mol
LogP2.60
Rot. Bonds4

About 3-(chloromethyl)-5-cyano-4-(difluoromethoxy)benzoic acid

3-(chloromethyl)-5-cyano-4-(difluoromethoxy)benzoic acid (PubChem CID 134626533) has the molecular formula C10H6ClF2NO3 and a molecular weight of 261.61 g/mol. Its IUPAC name is 3-(chloromethyl)-5-cyano-4-(difluoromethoxy)benzoic acid.

Molecular Properties

Compound Name3-(chloromethyl)-5-cyano-4-(difluoromethoxy)benzoic acid
PubChem CID134626533
Molecular FormulaC10H6ClF2NO3
Molecular Weight261.61 g/mol
Exact Mass261.00
IUPAC Name3-(chloromethyl)-5-cyano-4-(difluoromethoxy)benzoic acid
SMILESN#Cc1cc(C(=O)O)cc(CCl)c1OC(F)F
InChIInChI=1S/C10H6ClF2NO3/c11-3-6-1-5(9(15)16)2-7(4-14)8(6)17-10(12)13/h1-2,10H,3H2,(H,15,16)
InChIKeyDOKHQUVNSFGDLA-UHFFFAOYSA-N
XLogP2.60
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.61
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(chloromethyl)-5-cyano-4-(difluoromethoxy)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-[3-(chloromethyl)-5-cyano-4-(difluoromethoxy)phenyl]acetic acid
CID 134626534
3-cyano-4-(difluoromethoxy)-5-sulfanylbenzoic acid
CID 134640397
2-(chloromethyl)-4-cyano-5-(difluoromethoxy)benzoic acid
CID 134619934
2-[2-(chloromethyl)-4-cyano-5-(difluoromethoxy)phenyl]acetic acid
CID 134619935
2-(chloromethyl)-4-cyano-6-(difluoromethoxy)benzoic acid
CID 134619945
5-amino-3-cyano-2-(difluoromethoxy)benzoic acid
CID 171022693
ethyl 2-[5-chloro-3-cyano-2-(difluoromethoxy)phenyl]acetate
CID 134653116
3-cyano-2-(difluoromethoxy)-5-ethylbenzoic acid
CID 135742933
3-cyano-4-(difluoromethyl)-5-ethylbenzoic acid
CID 131468290
ethyl 5-(chloromethyl)-3-cyano-2-(difluoromethoxy)benzoate
CID 134651167
2-(chloromethyl)-5-cyano-4-(difluoromethyl)benzoic acid
CID 131378683
methyl 5-(chloromethyl)-4-cyano-2-(difluoromethoxy)benzoate
CID 134646289

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-cyano-4-(difluoromethoxy)benzoic acid?
The IUPAC name of 3-(chloromethyl)-5-cyano-4-(difluoromethoxy)benzoic acid (CID 134626533) is 3-(chloromethyl)-5-cyano-4-(difluoromethoxy)benzoic acid.
What is the SMILES notation for 3-(chloromethyl)-5-cyano-4-(difluoromethoxy)benzoic acid?
The canonical SMILES for 3-(chloromethyl)-5-cyano-4-(difluoromethoxy)benzoic acid is N#Cc1cc(C(=O)O)cc(CCl)c1OC(F)F.
What is the InChIKey of 3-(chloromethyl)-5-cyano-4-(difluoromethoxy)benzoic acid?
The InChIKey is DOKHQUVNSFGDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF2NO3/c11-3-6-1-5(9(15)16)2-7(4-14)8(6)17-10(12)13/h1-2,10H,3H2,(H,15,16).
What are the key properties of 3-(chloromethyl)-5-cyano-4-(difluoromethoxy)benzoic acid?
3-(chloromethyl)-5-cyano-4-(difluoromethoxy)benzoic acid has a molecular weight of 261.61 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-cyano-4-(difluoromethoxy)benzoic acid is sourced from PubChem (CID 134626533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).