2-[2-(chloromethyl)-3-cyano-4-fluorophenyl]acetic acid

C10H7ClFNO2 — CID 131291095

IUPAC2-[2-(chloromethyl)-3-cyano-4-fluorophenyl]acetic acid
SMILESN#Cc1c(F)ccc(CC(=O)O)c1CCl
InChIInChI=1S/C10H7ClFNO2/c11-4-7-6(3-10(14)15)1-2-9(12)8(7)5-13/h1-2H,3-4H2,(H,14,15)
InChIKeyFPOXJLUPHINYTR-UHFFFAOYSA-N
MW227.62 g/mol
LogP2.06
Rot. Bonds3

About 2-[2-(chloromethyl)-3-cyano-4-fluorophenyl]acetic acid

2-[2-(chloromethyl)-3-cyano-4-fluorophenyl]acetic acid (PubChem CID 131291095) has the molecular formula C10H7ClFNO2 and a molecular weight of 227.62 g/mol. Its IUPAC name is 2-[2-(chloromethyl)-3-cyano-4-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(chloromethyl)-3-cyano-4-fluorophenyl]acetic acid
PubChem CID131291095
Molecular FormulaC10H7ClFNO2
Molecular Weight227.62 g/mol
Exact Mass227.01
IUPAC Name2-[2-(chloromethyl)-3-cyano-4-fluorophenyl]acetic acid
SMILESN#Cc1c(F)ccc(CC(=O)O)c1CCl
InChIInChI=1S/C10H7ClFNO2/c11-4-7-6(3-10(14)15)1-2-9(12)8(7)5-13/h1-2H,3-4H2,(H,14,15)
InChIKeyFPOXJLUPHINYTR-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-(chloromethyl)-6-cyano-3-fluorophenyl]acetic acid
CID 131291088
methyl 2-[3-(chloromethyl)-2-cyano-4-fluorophenyl]acetate
CID 131413135
2-[3-(chloromethyl)-2-cyano-6-hydroxyphenyl]acetic acid
CID 131262539
2-[2-(chloromethyl)-4-cyano-3-methylphenyl]acetic acid
CID 131595590
2-[5-(chloromethyl)-2-cyano-3-fluorophenyl]acetic acid
CID 131370900
2-[6-(chloromethyl)-2-cyano-3-methylphenyl]acetic acid
CID 131521523
2-[3-(chloromethyl)-2-cyano-6-methylphenyl]acetic acid
CID 131589818
2-[2-chloro-3-(chloromethyl)-4-cyanophenyl]acetic acid
CID 131469105
methyl 2-[4-chloro-2-(chloromethyl)-3-cyanophenyl]acetate
CID 131608915
methyl 2-[2-(chloromethyl)-3-cyano-4-ethylphenyl]acetate
CID 134614082
2-(aminomethyl)-3,6-difluorobenzonitrile
CID 118991249
methyl 2-[2-(chloromethyl)-3-cyano-4-methylphenyl]acetate
CID 131383568

Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)-3-cyano-4-fluorophenyl]acetic acid?
The IUPAC name of 2-[2-(chloromethyl)-3-cyano-4-fluorophenyl]acetic acid (CID 131291095) is 2-[2-(chloromethyl)-3-cyano-4-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[2-(chloromethyl)-3-cyano-4-fluorophenyl]acetic acid?
The canonical SMILES for 2-[2-(chloromethyl)-3-cyano-4-fluorophenyl]acetic acid is N#Cc1c(F)ccc(CC(=O)O)c1CCl.
What is the InChIKey of 2-[2-(chloromethyl)-3-cyano-4-fluorophenyl]acetic acid?
The InChIKey is FPOXJLUPHINYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClFNO2/c11-4-7-6(3-10(14)15)1-2-9(12)8(7)5-13/h1-2H,3-4H2,(H,14,15).
What are the key properties of 2-[2-(chloromethyl)-3-cyano-4-fluorophenyl]acetic acid?
2-[2-(chloromethyl)-3-cyano-4-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)-3-cyano-4-fluorophenyl]acetic acid is sourced from PubChem (CID 131291095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).