2-(chloromethyl)-4-cyano-6-(difluoromethoxy)benzoic acid

C10H6ClF2NO3 — CID 134619945

IUPAC2-(chloromethyl)-4-cyano-6-(difluoromethoxy)benzoic acid
SMILESN#Cc1cc(CCl)c(C(=O)O)c(OC(F)F)c1
InChIInChI=1S/C10H6ClF2NO3/c11-3-6-1-5(4-14)2-7(17-10(12)13)8(6)9(15)16/h1-2,10H,3H2,(H,15,16)
InChIKeyOPEGDJLJOUQKAM-UHFFFAOYSA-N
MW261.61 g/mol
LogP2.60
Rot. Bonds4

About 2-(chloromethyl)-4-cyano-6-(difluoromethoxy)benzoic acid

2-(chloromethyl)-4-cyano-6-(difluoromethoxy)benzoic acid (PubChem CID 134619945) has the molecular formula C10H6ClF2NO3 and a molecular weight of 261.61 g/mol. Its IUPAC name is 2-(chloromethyl)-4-cyano-6-(difluoromethoxy)benzoic acid.

Molecular Properties

Compound Name2-(chloromethyl)-4-cyano-6-(difluoromethoxy)benzoic acid
PubChem CID134619945
Molecular FormulaC10H6ClF2NO3
Molecular Weight261.61 g/mol
Exact Mass261.00
IUPAC Name2-(chloromethyl)-4-cyano-6-(difluoromethoxy)benzoic acid
SMILESN#Cc1cc(CCl)c(C(=O)O)c(OC(F)F)c1
InChIInChI=1S/C10H6ClF2NO3/c11-3-6-1-5(4-14)2-7(17-10(12)13)8(6)9(15)16/h1-2,10H,3H2,(H,15,16)
InChIKeyOPEGDJLJOUQKAM-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'}

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Related Compounds

ethyl 2-(chloromethyl)-4-cyano-6-(difluoromethoxy)benzoate
CID 134650442
2-(chloromethyl)-6-(difluoromethoxy)-4-fluorobenzoic acid
CID 171022135
2-amino-4-cyano-6-(difluoromethoxy)benzoic acid
CID 171022488
2-[2-amino-5-cyano-3-(difluoromethoxy)phenyl]acetic acid
CID 171022441
2-(chloromethyl)-4-cyano-5-(difluoromethoxy)benzoic acid
CID 134619934
2-[2-(chloromethyl)-4-cyano-5-(difluoromethoxy)phenyl]acetic acid
CID 134619935
3-(chloromethyl)-5-cyano-4-(difluoromethoxy)benzoic acid
CID 134626533
methyl 2-(chloromethyl)-4-cyano-6-methoxybenzoate
CID 131374939
4-(chloromethyl)-2-(difluoromethoxy)-6-fluorobenzoic acid
CID 171021802
methyl 2-[2-amino-5-cyano-3-(difluoromethoxy)phenyl]acetate
CID 171024348
2-(chloromethyl)-5-(difluoromethoxy)-4-fluorobenzoic acid
CID 171021997
methyl 5-(chloromethyl)-4-cyano-2-(difluoromethoxy)benzoate
CID 134646289

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-cyano-6-(difluoromethoxy)benzoic acid?
The IUPAC name of 2-(chloromethyl)-4-cyano-6-(difluoromethoxy)benzoic acid (CID 134619945) is 2-(chloromethyl)-4-cyano-6-(difluoromethoxy)benzoic acid.
What is the SMILES notation for 2-(chloromethyl)-4-cyano-6-(difluoromethoxy)benzoic acid?
The canonical SMILES for 2-(chloromethyl)-4-cyano-6-(difluoromethoxy)benzoic acid is N#Cc1cc(CCl)c(C(=O)O)c(OC(F)F)c1.
What is the InChIKey of 2-(chloromethyl)-4-cyano-6-(difluoromethoxy)benzoic acid?
The InChIKey is OPEGDJLJOUQKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF2NO3/c11-3-6-1-5(4-14)2-7(17-10(12)13)8(6)9(15)16/h1-2,10H,3H2,(H,15,16).
What are the key properties of 2-(chloromethyl)-4-cyano-6-(difluoromethoxy)benzoic acid?
2-(chloromethyl)-4-cyano-6-(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 2-(chloromethyl)-4-cyano-6-(difluoromethoxy)benzoic acid is sourced from PubChem (CID 134619945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).