3-chloro-4-(4-fluoro-3-methylphenyl)butanoic acid

C11H12ClFO2 — CID 82351990

IUPAC3-chloro-4-(4-fluoro-3-methylphenyl)butanoic acid
SMILESCc1cc(CC(Cl)CC(=O)O)ccc1F
InChIInChI=1S/C11H12ClFO2/c1-7-4-8(2-3-10(7)13)5-9(12)6-11(14)15/h2-4,9H,5-6H2,1H3,(H,14,15)
InChIKeyYBJDEXRFFKAAPE-UHFFFAOYSA-N
MW230.67 g/mol
LogP2.76
Rot. Bonds4

About 3-chloro-4-(4-fluoro-3-methylphenyl)butanoic acid

3-chloro-4-(4-fluoro-3-methylphenyl)butanoic acid (PubChem CID 82351990) has the molecular formula C11H12ClFO2 and a molecular weight of 230.67 g/mol. Its IUPAC name is 3-chloro-4-(4-fluoro-3-methylphenyl)butanoic acid.

Molecular Properties

Compound Name3-chloro-4-(4-fluoro-3-methylphenyl)butanoic acid
PubChem CID82351990
Molecular FormulaC11H12ClFO2
Molecular Weight230.67 g/mol
Exact Mass230.05
IUPAC Name3-chloro-4-(4-fluoro-3-methylphenyl)butanoic acid
SMILESCc1cc(CC(Cl)CC(=O)O)ccc1F
InChIInChI=1S/C11H12ClFO2/c1-7-4-8(2-3-10(7)13)5-9(12)6-11(14)15/h2-4,9H,5-6H2,1H3,(H,14,15)
InChIKeyYBJDEXRFFKAAPE-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 ≤ 500230.67
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

2-[(4-fluoro-3-methylphenyl)methyl]propanedioic acid
CID 170895434
4-(4-fluoro-3-methylphenyl)-3-(propan-2-ylamino)butanoic acid
CID 82350847
(2S)-2-amino-3-(4-fluoro-3-methylphenyl)propanoic acid;hydrochloride
CID 162344184
3-chloro-4-phenylbutanoic acid
CID 22472024
4-(3,4-difluorophenyl)-3-methylbutanoic acid
CID 82935908
methyl (2R)-2-[(2-chloroacetyl)amino]-3-(4-fluoro-3-methylphenyl)propanoate
CID 69419081
(2S)-2-[(4-fluoro-3-methylphenyl)methyl]hexanoic acid
CID 159645635
(3S)-3-(4-fluoro-3-methylphenyl)-4-methylpentanoic acid
CID 42073479
2-(aminomethyl)-3-(4-fluoro-3-methylphenyl)-N-propan-2-ylpropanamide
CID 62121929
methyl 2-(aminomethyl)-3-(4-fluoro-3-methylphenyl)propanoate
CID 62121590
4-amino-1-(4-fluoro-3-methylphenyl)butan-2-ol
CID 82398888
2-(aminomethyl)-3-(4-fluoro-3-methylphenyl)-N,N-dimethylpropanamide
CID 62122108

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-fluoro-3-methylphenyl)butanoic acid?
The IUPAC name of 3-chloro-4-(4-fluoro-3-methylphenyl)butanoic acid (CID 82351990) is 3-chloro-4-(4-fluoro-3-methylphenyl)butanoic acid.
What is the SMILES notation for 3-chloro-4-(4-fluoro-3-methylphenyl)butanoic acid?
The canonical SMILES for 3-chloro-4-(4-fluoro-3-methylphenyl)butanoic acid is Cc1cc(CC(Cl)CC(=O)O)ccc1F.
What is the InChIKey of 3-chloro-4-(4-fluoro-3-methylphenyl)butanoic acid?
The InChIKey is YBJDEXRFFKAAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO2/c1-7-4-8(2-3-10(7)13)5-9(12)6-11(14)15/h2-4,9H,5-6H2,1H3,(H,14,15).
What are the key properties of 3-chloro-4-(4-fluoro-3-methylphenyl)butanoic acid?
3-chloro-4-(4-fluoro-3-methylphenyl)butanoic acid has a molecular weight of 230.67 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 3-chloro-4-(4-fluoro-3-methylphenyl)butanoic acid is sourced from PubChem (CID 82351990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).