3-(4-chloro-2,5-difluorophenyl)butanoic acid

C10H9ClF2O2 — CID 84797156

IUPAC3-(4-chloro-2,5-difluorophenyl)butanoic acid
SMILESCC(CC(=O)O)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C10H9ClF2O2/c1-5(2-10(14)15)6-3-9(13)7(11)4-8(6)12/h3-5H,2H2,1H3,(H,14,15)
InChIKeyQPROARSMJPHAMS-UHFFFAOYSA-N
MW234.63 g/mol
LogP3.20
Rot. Bonds3

About 3-(4-chloro-2,5-difluorophenyl)butanoic acid

3-(4-chloro-2,5-difluorophenyl)butanoic acid (PubChem CID 84797156) has the molecular formula C10H9ClF2O2 and a molecular weight of 234.63 g/mol. Its IUPAC name is 3-(4-chloro-2,5-difluorophenyl)butanoic acid.

Molecular Properties

Compound Name3-(4-chloro-2,5-difluorophenyl)butanoic acid
PubChem CID84797156
Molecular FormulaC10H9ClF2O2
Molecular Weight234.63 g/mol
Exact Mass234.03
IUPAC Name3-(4-chloro-2,5-difluorophenyl)butanoic acid
SMILESCC(CC(=O)O)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C10H9ClF2O2/c1-5(2-10(14)15)6-3-9(13)7(11)4-8(6)12/h3-5H,2H2,1H3,(H,14,15)
InChIKeyQPROARSMJPHAMS-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_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-chloro-3,4-difluorophenyl)butanoic acid
CID 84698120
3-[5-(difluoromethyl)-2-fluorophenyl]butanoic acid
CID 84695361
3-(2-chlorophenyl)butanoic acid
CID 54775987
3-(5-chloro-2-hydroxyphenyl)butanoic acid
CID 131360559
4-[(4-chloro-2,5-difluorobenzoyl)amino]-3-methylbutanoic acid
CID 82782525
3-(3-chloro-2,6-difluorophenyl)butanoic acid
CID 84698122
3-(2-chloro-4,5-dimethoxyphenyl)butanoic acid
CID 83959363
4-(4-bromo-5-chloro-2-fluorophenyl)pentanoic acid
CID 105398437
2-[1-(2,4-dichloro-5-fluorophenyl)ethyl-propan-2-ylamino]acetic acid
CID 65057343
3-(3-chloro-6-fluoro-2-methylphenyl)butanoic acid
CID 84794038
3-[3-chloro-2-(fluoromethyl)phenyl]butanoic acid
CID 84694038
3-(2,5-dichloro-4-methoxyphenyl)butanoic acid
CID 82303091

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2,5-difluorophenyl)butanoic acid?
The IUPAC name of 3-(4-chloro-2,5-difluorophenyl)butanoic acid (CID 84797156) is 3-(4-chloro-2,5-difluorophenyl)butanoic acid.
What is the SMILES notation for 3-(4-chloro-2,5-difluorophenyl)butanoic acid?
The canonical SMILES for 3-(4-chloro-2,5-difluorophenyl)butanoic acid is CC(CC(=O)O)c1cc(F)c(Cl)cc1F.
What is the InChIKey of 3-(4-chloro-2,5-difluorophenyl)butanoic acid?
The InChIKey is QPROARSMJPHAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF2O2/c1-5(2-10(14)15)6-3-9(13)7(11)4-8(6)12/h3-5H,2H2,1H3,(H,14,15).
What are the key properties of 3-(4-chloro-2,5-difluorophenyl)butanoic acid?
3-(4-chloro-2,5-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-(4-chloro-2,5-difluorophenyl)butanoic acid is sourced from PubChem (CID 84797156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).