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

C10H9ClF2O2 — CID 90987442

IUPAC4-chloro-2-(3,5-difluorophenyl)butanoic acid
SMILESO=C(O)C(CCCl)c1cc(F)cc(F)c1
InChIInChI=1S/C10H9ClF2O2/c11-2-1-9(10(14)15)6-3-7(12)5-8(13)4-6/h3-5,9H,1-2H2,(H,14,15)
InChIKeyUKXIQCPBFLHASZ-UHFFFAOYSA-N
MW234.63 g/mol
LogP2.76
Rot. Bonds4

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

4-chloro-2-(3,5-difluorophenyl)butanoic acid (PubChem CID 90987442) has the molecular formula C10H9ClF2O2 and a molecular weight of 234.63 g/mol. Its IUPAC name is 4-chloro-2-(3,5-difluorophenyl)butanoic acid.

Molecular Properties

Compound Name4-chloro-2-(3,5-difluorophenyl)butanoic acid
PubChem CID90987442
Molecular FormulaC10H9ClF2O2
Molecular Weight234.63 g/mol
Exact Mass234.03
IUPAC Name4-chloro-2-(3,5-difluorophenyl)butanoic acid
SMILESO=C(O)C(CCCl)c1cc(F)cc(F)c1
InChIInChI=1S/C10H9ClF2O2/c11-2-1-9(10(14)15)6-3-7(12)5-8(13)4-6/h3-5,9H,1-2H2,(H,14,15)
InChIKeyUKXIQCPBFLHASZ-UHFFFAOYSA-N
XLogP2.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.63
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 139342341
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(1R)-3-chloro-1-(3,5-difluorophenyl)propan-1-ol
CID 146430638
4-chloro-1-(3,5-difluorophenyl)butane-1,2-diol
CID 171893381
(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetic acid;hydrochloride
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CID 83180651
2-[2-(3,5-difluorophenyl)propyl-methylamino]propanoic acid
CID 122036895
2-(3,5-difluorophenyl)-2-methoxyacetic acid
CID 22392927
2-(3,5-difluorophenyl)-2-(dimethylamino)acetic acid
CID 106531816
(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl chloride
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3,5-difluorophenyl)butanoic acid?
The IUPAC name of 4-chloro-2-(3,5-difluorophenyl)butanoic acid (CID 90987442) is 4-chloro-2-(3,5-difluorophenyl)butanoic acid.
What is the SMILES notation for 4-chloro-2-(3,5-difluorophenyl)butanoic acid?
The canonical SMILES for 4-chloro-2-(3,5-difluorophenyl)butanoic acid is O=C(O)C(CCCl)c1cc(F)cc(F)c1.
What is the InChIKey of 4-chloro-2-(3,5-difluorophenyl)butanoic acid?
The InChIKey is UKXIQCPBFLHASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF2O2/c11-2-1-9(10(14)15)6-3-7(12)5-8(13)4-6/h3-5,9H,1-2H2,(H,14,15).
What are the key properties of 4-chloro-2-(3,5-difluorophenyl)butanoic acid?
4-chloro-2-(3,5-difluorophenyl)butanoic acid has a molecular weight of 234.63 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3,5-difluorophenyl)butanoic acid is sourced from PubChem (CID 90987442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).