2-[2-(chloromethyl)-6-cyano-3-fluorophenyl]acetic acid

C10H7ClFNO2 — CID 131291088

IUPAC2-[2-(chloromethyl)-6-cyano-3-fluorophenyl]acetic acid
SMILESN#Cc1ccc(F)c(CCl)c1CC(=O)O
InChIInChI=1S/C10H7ClFNO2/c11-4-8-7(3-10(14)15)6(5-13)1-2-9(8)12/h1-2H,3-4H2,(H,14,15)
InChIKeyCLUYVHBFEANGLR-UHFFFAOYSA-N
MW227.62 g/mol
LogP2.06
Rot. Bonds3

About 2-[2-(chloromethyl)-6-cyano-3-fluorophenyl]acetic acid

2-[2-(chloromethyl)-6-cyano-3-fluorophenyl]acetic acid (PubChem CID 131291088) has the molecular formula C10H7ClFNO2 and a molecular weight of 227.62 g/mol. Its IUPAC name is 2-[2-(chloromethyl)-6-cyano-3-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(chloromethyl)-6-cyano-3-fluorophenyl]acetic acid
PubChem CID131291088
Molecular FormulaC10H7ClFNO2
Molecular Weight227.62 g/mol
Exact Mass227.01
IUPAC Name2-[2-(chloromethyl)-6-cyano-3-fluorophenyl]acetic acid
SMILESN#Cc1ccc(F)c(CCl)c1CC(=O)O
InChIInChI=1S/C10H7ClFNO2/c11-4-8-7(3-10(14)15)6(5-13)1-2-9(8)12/h1-2H,3-4H2,(H,14,15)
InChIKeyCLUYVHBFEANGLR-UHFFFAOYSA-N
XLogP2.06
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.62
LogP ≤ 52.06
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-(2-bromo-6-cyano-3-fluorophenyl)acetic acid
CID 118998908
2-(2-amino-3-cyano-6-fluorophenyl)acetic acid
CID 171011236
2-[6-chloro-2-(chloromethyl)-3-cyanophenyl]acetic acid
CID 131479799
2-[2-chloro-3-(chloromethyl)-4-cyanophenyl]acetic acid
CID 131469105
2-[2-(chloromethyl)-6-cyano-3-(trifluoromethylsulfanyl)phenyl]acetic acid
CID 134620000
2-[2-(chloromethyl)-3-cyano-4-fluorophenyl]acetic acid
CID 131291095
2-(6-cyano-2-fluoro-3-methylphenyl)acetic acid
CID 131168116
2-[6-(chloromethyl)-3-cyano-2-sulfanylphenyl]acetic acid
CID 134640354
2-[2-(chloromethyl)-4-cyano-3-methylphenyl]acetic acid
CID 131595590
2-[2-bromo-6-(chloromethyl)-3-cyanophenyl]acetic acid
CID 131555683
2-[3-(chloromethyl)-6-cyano-2-methoxyphenyl]acetic acid
CID 131393292
ethyl 2-(chloromethyl)-6-cyano-3-fluorobenzoate
CID 131572700

Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)-6-cyano-3-fluorophenyl]acetic acid?
The IUPAC name of 2-[2-(chloromethyl)-6-cyano-3-fluorophenyl]acetic acid (CID 131291088) is 2-[2-(chloromethyl)-6-cyano-3-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[2-(chloromethyl)-6-cyano-3-fluorophenyl]acetic acid?
The canonical SMILES for 2-[2-(chloromethyl)-6-cyano-3-fluorophenyl]acetic acid is N#Cc1ccc(F)c(CCl)c1CC(=O)O.
What is the InChIKey of 2-[2-(chloromethyl)-6-cyano-3-fluorophenyl]acetic acid?
The InChIKey is CLUYVHBFEANGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClFNO2/c11-4-8-7(3-10(14)15)6(5-13)1-2-9(8)12/h1-2H,3-4H2,(H,14,15).
What are the key properties of 2-[2-(chloromethyl)-6-cyano-3-fluorophenyl]acetic acid?
2-[2-(chloromethyl)-6-cyano-3-fluorophenyl]acetic acid has a molecular weight of 227.62 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)-6-cyano-3-fluorophenyl]acetic acid is sourced from PubChem (CID 131291088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).