3-(3-chloro-6-fluoro-2-methylphenyl)butanoic acid

C11H12ClFO2 — CID 84794038

IUPAC3-(3-chloro-6-fluoro-2-methylphenyl)butanoic acid
SMILESCc1c(Cl)ccc(F)c1C(C)CC(=O)O
InChIInChI=1S/C11H12ClFO2/c1-6(5-10(14)15)11-7(2)8(12)3-4-9(11)13/h3-4,6H,5H2,1-2H3,(H,14,15)
InChIKeyHQNOTSXAZYHEEI-UHFFFAOYSA-N
MW230.67 g/mol
LogP3.37
Rot. Bonds3

About 3-(3-chloro-6-fluoro-2-methylphenyl)butanoic acid

3-(3-chloro-6-fluoro-2-methylphenyl)butanoic acid (PubChem CID 84794038) has the molecular formula C11H12ClFO2 and a molecular weight of 230.67 g/mol. Its IUPAC name is 3-(3-chloro-6-fluoro-2-methylphenyl)butanoic acid.

Molecular Properties

Compound Name3-(3-chloro-6-fluoro-2-methylphenyl)butanoic acid
PubChem CID84794038
Molecular FormulaC11H12ClFO2
Molecular Weight230.67 g/mol
Exact Mass230.05
IUPAC Name3-(3-chloro-6-fluoro-2-methylphenyl)butanoic acid
SMILESCc1c(Cl)ccc(F)c1C(C)CC(=O)O
InChIInChI=1S/C11H12ClFO2/c1-6(5-10(14)15)11-7(2)8(12)3-4-9(11)13/h3-4,6H,5H2,1-2H3,(H,14,15)
InChIKeyHQNOTSXAZYHEEI-UHFFFAOYSA-N
XLogP3.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.67
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(3-chloro-2,6-difluorophenyl)butanoic acid
CID 84698122
3-(6-fluoro-3-methoxy-2-methylphenyl)butanoic acid
CID 84690415
3-(3,5-difluoro-2,6-dimethylphenyl)butanoic acid
CID 84792166
3-(2,3-difluoro-6-hydroxyphenyl)butanoic acid
CID 83886950
3-(2-chloro-3,4-difluorophenyl)butanoic acid
CID 84698120
2-amino-1-(3-chloro-6-fluoro-2-methylphenyl)ethanol
CID 84777619
3-(2-fluoro-4,6-dimethylphenyl)butanoic acid
CID 84781229
3-(4-chloro-2,5-difluorophenyl)butanoic acid
CID 84797156
3-amino-3-(3-chloro-6-fluoro-2-methoxyphenyl)propanoic acid
CID 84706227
3-(3-chloro-6-hydroxy-2-methoxyphenyl)butanoic acid
CID 83899880
3-[2-(difluoromethyl)-3-fluorophenyl]butanoic acid
CID 84695364
1-(3-chloro-6-fluoro-2-methylphenyl)-2-(methylamino)ethanol
CID 84785778

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-6-fluoro-2-methylphenyl)butanoic acid?
The IUPAC name of 3-(3-chloro-6-fluoro-2-methylphenyl)butanoic acid (CID 84794038) is 3-(3-chloro-6-fluoro-2-methylphenyl)butanoic acid.
What is the SMILES notation for 3-(3-chloro-6-fluoro-2-methylphenyl)butanoic acid?
The canonical SMILES for 3-(3-chloro-6-fluoro-2-methylphenyl)butanoic acid is Cc1c(Cl)ccc(F)c1C(C)CC(=O)O.
What is the InChIKey of 3-(3-chloro-6-fluoro-2-methylphenyl)butanoic acid?
The InChIKey is HQNOTSXAZYHEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO2/c1-6(5-10(14)15)11-7(2)8(12)3-4-9(11)13/h3-4,6H,5H2,1-2H3,(H,14,15).
What are the key properties of 3-(3-chloro-6-fluoro-2-methylphenyl)butanoic acid?
3-(3-chloro-6-fluoro-2-methylphenyl)butanoic acid has a molecular weight of 230.67 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-6-fluoro-2-methylphenyl)butanoic acid is sourced from PubChem (CID 84794038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).