3-(2-chloro-3,4-difluorophenyl)butanoic acid

C10H9ClF2O2 — CID 84698120

IUPAC3-(2-chloro-3,4-difluorophenyl)butanoic acid
SMILESCC(CC(=O)O)c1ccc(F)c(F)c1Cl
InChIInChI=1S/C10H9ClF2O2/c1-5(4-8(14)15)6-2-3-7(12)10(13)9(6)11/h2-3,5H,4H2,1H3,(H,14,15)
InChIKeyHJJSWTVBPZQSJV-UHFFFAOYSA-N
MW234.63 g/mol
LogP3.20
Rot. Bonds3

About 3-(2-chloro-3,4-difluorophenyl)butanoic acid

3-(2-chloro-3,4-difluorophenyl)butanoic acid (PubChem CID 84698120) has the molecular formula C10H9ClF2O2 and a molecular weight of 234.63 g/mol. Its IUPAC name is 3-(2-chloro-3,4-difluorophenyl)butanoic acid.

Molecular Properties

Compound Name3-(2-chloro-3,4-difluorophenyl)butanoic acid
PubChem CID84698120
Molecular FormulaC10H9ClF2O2
Molecular Weight234.63 g/mol
Exact Mass234.03
IUPAC Name3-(2-chloro-3,4-difluorophenyl)butanoic acid
SMILESCC(CC(=O)O)c1ccc(F)c(F)c1Cl
InChIInChI=1S/C10H9ClF2O2/c1-5(4-8(14)15)6-2-3-7(12)10(13)9(6)11/h2-3,5H,4H2,1H3,(H,14,15)
InChIKeyHJJSWTVBPZQSJV-UHFFFAOYSA-N
XLogP3.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.63
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-(3-chloro-2,6-difluorophenyl)butanoic acid
CID 84698122
3-(4-chloro-2,5-difluorophenyl)butanoic acid
CID 84797156
3-(5-chloro-2-hydroxyphenyl)butanoic acid
CID 131360559
3-(2,3-difluoro-6-hydroxyphenyl)butanoic acid
CID 83886950
3-[5-(difluoromethyl)-2-fluorophenyl]butanoic acid
CID 84695361
3-(3-chloro-6-fluoro-2-methylphenyl)butanoic acid
CID 84794038
3-(2-chlorophenyl)butanoic acid
CID 54775987
4-(4-chloro-2-fluorophenyl)-4-hydroxy-3-methylbutanoic acid
CID 114859596
3-(6-chloro-2-methylquinolin-4-yl)butanoic acid
CID 82666719
3-(3-chloro-4-hydroxy-2-methoxyphenyl)butanoic acid
CID 84802667
methyl 3-(2,3,4-trifluorophenyl)butanoate
CID 171372839
3-[2-(difluoromethyl)-3-fluorophenyl]butanoic acid
CID 84695364

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-3,4-difluorophenyl)butanoic acid?
The IUPAC name of 3-(2-chloro-3,4-difluorophenyl)butanoic acid (CID 84698120) is 3-(2-chloro-3,4-difluorophenyl)butanoic acid.
What is the SMILES notation for 3-(2-chloro-3,4-difluorophenyl)butanoic acid?
The canonical SMILES for 3-(2-chloro-3,4-difluorophenyl)butanoic acid is CC(CC(=O)O)c1ccc(F)c(F)c1Cl.
What is the InChIKey of 3-(2-chloro-3,4-difluorophenyl)butanoic acid?
The InChIKey is HJJSWTVBPZQSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF2O2/c1-5(4-8(14)15)6-2-3-7(12)10(13)9(6)11/h2-3,5H,4H2,1H3,(H,14,15).
What are the key properties of 3-(2-chloro-3,4-difluorophenyl)butanoic acid?
3-(2-chloro-3,4-difluorophenyl)butanoic acid has a molecular weight of 234.63 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-3,4-difluorophenyl)butanoic acid is sourced from PubChem (CID 84698120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).