3-(2-chlorophenyl)-3-fluoro-2-methylbutanoic acid

C11H12ClFO2 — CID 105488759

IUPAC3-(2-chlorophenyl)-3-fluoro-2-methylbutanoic acid
SMILESCC(C(=O)O)C(C)(F)c1ccccc1Cl
InChIInChI=1S/C11H12ClFO2/c1-7(10(14)15)11(2,13)8-5-3-4-6-9(8)12/h3-7H,1-2H3,(H,14,15)
InChIKeyDSLAPYSZTKGGES-UHFFFAOYSA-N
MW230.67 g/mol
LogP3.25
Rot. Bonds3

About 3-(2-chlorophenyl)-3-fluoro-2-methylbutanoic acid

3-(2-chlorophenyl)-3-fluoro-2-methylbutanoic acid (PubChem CID 105488759) has the molecular formula C11H12ClFO2 and a molecular weight of 230.67 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-3-fluoro-2-methylbutanoic acid.

Molecular Properties

Compound Name3-(2-chlorophenyl)-3-fluoro-2-methylbutanoic acid
PubChem CID105488759
Molecular FormulaC11H12ClFO2
Molecular Weight230.67 g/mol
Exact Mass230.05
IUPAC Name3-(2-chlorophenyl)-3-fluoro-2-methylbutanoic acid
SMILESCC(C(=O)O)C(C)(F)c1ccccc1Cl
InChIInChI=1S/C11H12ClFO2/c1-7(10(14)15)11(2,13)8-5-3-4-6-9(8)12/h3-7H,1-2H3,(H,14,15)
InChIKeyDSLAPYSZTKGGES-UHFFFAOYSA-N
XLogP3.25
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 ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(2-chlorophenyl)-3-fluorobutan-2-amine
CID 105454003
3-(2-chlorophenyl)-3-fluoro-2-methylbutan-1-amine
CID 105469303
2-(2-chlorophenyl)-2,2-difluoroacetyl fluoride
CID 118255532
3-(2-chlorophenyl)-3-fluoro-2-methylbutan-2-amine
CID 105469306
[(2-chlorophenyl)-difluoromethyl]phosphonic acid
CID 91535582
2-(2-chlorophenyl)-2-(propan-2-ylamino)propanamide
CID 60788357
(2S)-2-[2-chloro-3-(trifluoromethyl)phenyl]propanoic acid
CID 129389983
2-(2-chlorophenyl)propan-2-ol
CID 12759846
1-chloro-2-(trifluoromethyl)benzene
CID 6921
1-chloro-2-(trifluoromethyl)benzene
CID 161495124
1-chloro-2-[(2-chlorophenyl)-difluoromethyl]benzene
CID 22023801
2-amino-2-(2-chlorophenyl)-3,3-difluoropropanoic acid
CID 105497059

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-3-fluoro-2-methylbutanoic acid?
The IUPAC name of 3-(2-chlorophenyl)-3-fluoro-2-methylbutanoic acid (CID 105488759) is 3-(2-chlorophenyl)-3-fluoro-2-methylbutanoic acid.
What is the SMILES notation for 3-(2-chlorophenyl)-3-fluoro-2-methylbutanoic acid?
The canonical SMILES for 3-(2-chlorophenyl)-3-fluoro-2-methylbutanoic acid is CC(C(=O)O)C(C)(F)c1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)-3-fluoro-2-methylbutanoic acid?
The InChIKey is DSLAPYSZTKGGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO2/c1-7(10(14)15)11(2,13)8-5-3-4-6-9(8)12/h3-7H,1-2H3,(H,14,15).
What are the key properties of 3-(2-chlorophenyl)-3-fluoro-2-methylbutanoic acid?
3-(2-chlorophenyl)-3-fluoro-2-methylbutanoic acid has a molecular weight of 230.67 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-3-fluoro-2-methylbutanoic acid is sourced from PubChem (CID 105488759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).