2-(chloromethyl)-5-cyano-4-(difluoromethyl)benzoic acid

C10H6ClF2NO2 — CID 131378683

IUPAC2-(chloromethyl)-5-cyano-4-(difluoromethyl)benzoic acid
SMILESN#Cc1cc(C(=O)O)c(CCl)cc1C(F)F
InChIInChI=1S/C10H6ClF2NO2/c11-3-5-1-7(9(12)13)6(4-14)2-8(5)10(15)16/h1-2,9H,3H2,(H,15,16)
InChIKeyLMKAJFAVGROSPM-UHFFFAOYSA-N
MW245.61 g/mol
LogP2.93
Rot. Bonds3

About 2-(chloromethyl)-5-cyano-4-(difluoromethyl)benzoic acid

2-(chloromethyl)-5-cyano-4-(difluoromethyl)benzoic acid (PubChem CID 131378683) has the molecular formula C10H6ClF2NO2 and a molecular weight of 245.61 g/mol. Its IUPAC name is 2-(chloromethyl)-5-cyano-4-(difluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-(chloromethyl)-5-cyano-4-(difluoromethyl)benzoic acid
PubChem CID131378683
Molecular FormulaC10H6ClF2NO2
Molecular Weight245.61 g/mol
Exact Mass245.01
IUPAC Name2-(chloromethyl)-5-cyano-4-(difluoromethyl)benzoic acid
SMILESN#Cc1cc(C(=O)O)c(CCl)cc1C(F)F
InChIInChI=1S/C10H6ClF2NO2/c11-3-5-1-7(9(12)13)6(4-14)2-8(5)10(15)16/h1-2,9H,3H2,(H,15,16)
InChIKeyLMKAJFAVGROSPM-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'}

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Related Compounds

2-(chloromethyl)-4-cyano-5-(difluoromethoxy)benzoic acid
CID 134619934
5-(chloromethyl)-2-cyano-3-(difluoromethyl)benzoic acid
CID 131378793
6-(chloromethyl)-4-cyano-2-(difluoromethyl)pyridine-3-carboxylic acid
CID 130079169
5-cyano-6-(difluoromethyl)-2-fluoropyridine-3-carboxylic acid
CID 130076275
5-(chloromethyl)-4-cyano-2-sulfanylbenzoic acid
CID 130868489
4-(chloromethyl)-5-cyano-2-methoxybenzoic acid
CID 131530337
3-(chloromethyl)-2-cyano-4-(difluoromethyl)benzoic acid
CID 131378688
ethyl 2-(bromomethyl)-5-cyano-4-(difluoromethyl)benzoate
CID 134650646
5-(chloromethyl)-3-cyano-2-fluorobenzoic acid
CID 131143725
3-(chloromethyl)-5-cyano-4-(difluoromethoxy)benzoic acid
CID 134626533
2-bromo-5-cyano-6-(difluoromethyl)pyridine-3-carboxylic acid
CID 119004230
2-[6-(chloromethyl)-4-cyano-2-(difluoromethyl)-3-pyridinyl]acetic acid
CID 133106509

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-cyano-4-(difluoromethyl)benzoic acid?
The IUPAC name of 2-(chloromethyl)-5-cyano-4-(difluoromethyl)benzoic acid (CID 131378683) is 2-(chloromethyl)-5-cyano-4-(difluoromethyl)benzoic acid.
What is the SMILES notation for 2-(chloromethyl)-5-cyano-4-(difluoromethyl)benzoic acid?
The canonical SMILES for 2-(chloromethyl)-5-cyano-4-(difluoromethyl)benzoic acid is N#Cc1cc(C(=O)O)c(CCl)cc1C(F)F.
What is the InChIKey of 2-(chloromethyl)-5-cyano-4-(difluoromethyl)benzoic acid?
The InChIKey is LMKAJFAVGROSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF2NO2/c11-3-5-1-7(9(12)13)6(4-14)2-8(5)10(15)16/h1-2,9H,3H2,(H,15,16).
What are the key properties of 2-(chloromethyl)-5-cyano-4-(difluoromethyl)benzoic acid?
2-(chloromethyl)-5-cyano-4-(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 2-(chloromethyl)-5-cyano-4-(difluoromethyl)benzoic acid is sourced from PubChem (CID 131378683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).