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

C10H6ClF2NO2 — CID 131378688

IUPAC3-(chloromethyl)-2-cyano-4-(difluoromethyl)benzoic acid
SMILESN#Cc1c(C(=O)O)ccc(C(F)F)c1CCl
InChIInChI=1S/C10H6ClF2NO2/c11-3-7-5(9(12)13)1-2-6(10(15)16)8(7)4-14/h1-2,9H,3H2,(H,15,16)
InChIKeyKKDFXEJMIJEOQR-UHFFFAOYSA-N
MW245.61 g/mol
LogP2.93
Rot. Bonds3

About 3-(chloromethyl)-2-cyano-4-(difluoromethyl)benzoic acid

3-(chloromethyl)-2-cyano-4-(difluoromethyl)benzoic acid (PubChem CID 131378688) has the molecular formula C10H6ClF2NO2 and a molecular weight of 245.61 g/mol. Its IUPAC name is 3-(chloromethyl)-2-cyano-4-(difluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-(chloromethyl)-2-cyano-4-(difluoromethyl)benzoic acid
PubChem CID131378688
Molecular FormulaC10H6ClF2NO2
Molecular Weight245.61 g/mol
Exact Mass245.01
IUPAC Name3-(chloromethyl)-2-cyano-4-(difluoromethyl)benzoic acid
SMILESN#Cc1c(C(=O)O)ccc(C(F)F)c1CCl
InChIInChI=1S/C10H6ClF2NO2/c11-3-7-5(9(12)13)1-2-6(10(15)16)8(7)4-14/h1-2,9H,3H2,(H,15,16)
InChIKeyKKDFXEJMIJEOQR-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

ethyl 3-(chloromethyl)-2-cyano-4-(difluoromethyl)benzoate
CID 134651181
3-(chloromethyl)-2-cyano-4-hydroxybenzoic acid
CID 131010824
5-(chloromethyl)-2-cyano-3-(difluoromethyl)benzoic acid
CID 131378793
6-acetyl-3-(difluoromethyl)-2-ethylbenzonitrile
CID 131257448
4-chloro-2-cyano-3-(hydroxymethyl)benzoic acid
CID 118850917
2-(chloromethyl)-5-cyano-4-(difluoromethyl)benzoic acid
CID 131378683
4-(chloromethyl)-2-cyano-3-methylbenzoic acid
CID 130848817
2-cyano-3-(difluoromethyl)-4-iodobenzoic acid
CID 119021306
2-(chloromethyl)-3-cyano-4-methoxybenzoic acid
CID 131608616
2-cyano-3-(difluoromethyl)-5-hydroxybenzoic acid
CID 119024386
3-(aminomethyl)-2-cyano-6-(difluoromethyl)benzoic acid
CID 134651869
ethyl 2-cyano-4-(difluoromethyl)-3-iodobenzoate
CID 134642291

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-2-cyano-4-(difluoromethyl)benzoic acid?
The IUPAC name of 3-(chloromethyl)-2-cyano-4-(difluoromethyl)benzoic acid (CID 131378688) is 3-(chloromethyl)-2-cyano-4-(difluoromethyl)benzoic acid.
What is the SMILES notation for 3-(chloromethyl)-2-cyano-4-(difluoromethyl)benzoic acid?
The canonical SMILES for 3-(chloromethyl)-2-cyano-4-(difluoromethyl)benzoic acid is N#Cc1c(C(=O)O)ccc(C(F)F)c1CCl.
What is the InChIKey of 3-(chloromethyl)-2-cyano-4-(difluoromethyl)benzoic acid?
The InChIKey is KKDFXEJMIJEOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF2NO2/c11-3-7-5(9(12)13)1-2-6(10(15)16)8(7)4-14/h1-2,9H,3H2,(H,15,16).
What are the key properties of 3-(chloromethyl)-2-cyano-4-(difluoromethyl)benzoic acid?
3-(chloromethyl)-2-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 3-(chloromethyl)-2-cyano-4-(difluoromethyl)benzoic acid is sourced from PubChem (CID 131378688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).