2-(chloromethyl)-6-cyano-4-fluorobenzoic acid

C9H5ClFNO2 — CID 131051901

IUPAC2-(chloromethyl)-6-cyano-4-fluorobenzoic acid
SMILESN#Cc1cc(F)cc(CCl)c1C(=O)O
InChIInChI=1S/C9H5ClFNO2/c10-3-5-1-7(11)2-6(4-12)8(5)9(13)14/h1-2H,3H2,(H,13,14)
InChIKeyWEVKCKFOAOWAEJ-UHFFFAOYSA-N
MW213.59 g/mol
LogP2.13
Rot. Bonds2

About 2-(chloromethyl)-6-cyano-4-fluorobenzoic acid

2-(chloromethyl)-6-cyano-4-fluorobenzoic acid (PubChem CID 131051901) has the molecular formula C9H5ClFNO2 and a molecular weight of 213.59 g/mol. Its IUPAC name is 2-(chloromethyl)-6-cyano-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-(chloromethyl)-6-cyano-4-fluorobenzoic acid
PubChem CID131051901
Molecular FormulaC9H5ClFNO2
Molecular Weight213.59 g/mol
Exact Mass213.00
IUPAC Name2-(chloromethyl)-6-cyano-4-fluorobenzoic acid
SMILESN#Cc1cc(F)cc(CCl)c1C(=O)O
InChIInChI=1S/C9H5ClFNO2/c10-3-5-1-7(11)2-6(4-12)8(5)9(13)14/h1-2H,3H2,(H,13,14)
InChIKeyWEVKCKFOAOWAEJ-UHFFFAOYSA-N
XLogP2.13
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.59
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(chloromethyl)-2,5-difluorobenzonitrile
CID 130951372
2-acetyl-3-ethyl-5-fluorobenzonitrile
CID 131325161
2-bromo-6-cyano-4-fluorobenzoic acid
CID 119007082
4-(chloromethyl)-2-cyano-6-hydroxybenzoic acid
CID 131137962
2-(2-amino-3-cyano-5-fluorophenyl)acetic acid
CID 171011172
2-cyano-4,6-difluorobenzoyl chloride
CID 131072058
5-(chloromethyl)-3-cyano-2-fluorobenzoic acid
CID 131143725
6-(chloromethyl)-4-cyano-2-(difluoromethyl)pyridine-3-carboxylic acid
CID 130079169
2-(chloromethyl)-6-(difluoromethoxy)-4-fluorobenzoic acid
CID 171022135
3-(chloromethyl)-6-cyano-2-sulfanylbenzoic acid
CID 130981743
methyl 2-(aminomethyl)-6-cyano-4-fluorobenzoate
CID 131470650
2-(chloromethyl)-5-cyano-4-(difluoromethyl)benzoic acid
CID 131378683

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-6-cyano-4-fluorobenzoic acid?
The IUPAC name of 2-(chloromethyl)-6-cyano-4-fluorobenzoic acid (CID 131051901) is 2-(chloromethyl)-6-cyano-4-fluorobenzoic acid.
What is the SMILES notation for 2-(chloromethyl)-6-cyano-4-fluorobenzoic acid?
The canonical SMILES for 2-(chloromethyl)-6-cyano-4-fluorobenzoic acid is N#Cc1cc(F)cc(CCl)c1C(=O)O.
What is the InChIKey of 2-(chloromethyl)-6-cyano-4-fluorobenzoic acid?
The InChIKey is WEVKCKFOAOWAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClFNO2/c10-3-5-1-7(11)2-6(4-12)8(5)9(13)14/h1-2H,3H2,(H,13,14).
What are the key properties of 2-(chloromethyl)-6-cyano-4-fluorobenzoic acid?
2-(chloromethyl)-6-cyano-4-fluorobenzoic acid has a molecular weight of 213.59 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-6-cyano-4-fluorobenzoic acid is sourced from PubChem (CID 131051901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).