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

C11H13FO2 — CID 83818698

IUPAC3-fluoro-3-(4-methylphenyl)butanoic acid
SMILESCc1ccc(C(C)(F)CC(=O)O)cc1
InChIInChI=1S/C11H13FO2/c1-8-3-5-9(6-4-8)11(2,12)7-10(13)14/h3-6H,7H2,1-2H3,(H,13,14)
InChIKeyBDFQUPLJSOHMQQ-UHFFFAOYSA-N
MW196.22 g/mol
LogP2.65
Rot. Bonds3

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

3-fluoro-3-(4-methylphenyl)butanoic acid (PubChem CID 83818698) has the molecular formula C11H13FO2 and a molecular weight of 196.22 g/mol. Its IUPAC name is 3-fluoro-3-(4-methylphenyl)butanoic acid.

Molecular Properties

Compound Name3-fluoro-3-(4-methylphenyl)butanoic acid
PubChem CID83818698
Molecular FormulaC11H13FO2
Molecular Weight196.22 g/mol
Exact Mass196.09
IUPAC Name3-fluoro-3-(4-methylphenyl)butanoic acid
SMILESCc1ccc(C(C)(F)CC(=O)O)cc1
InChIInChI=1S/C11H13FO2/c1-8-3-5-9(6-4-8)11(2,12)7-10(13)14/h3-6H,7H2,1-2H3,(H,13,14)
InChIKeyBDFQUPLJSOHMQQ-UHFFFAOYSA-N
XLogP2.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-methyl-3-(4-methylphenyl)pentanedioic acid
CID 13396095
3-hydroxy-3-(4-methylphenyl)pentanoic acid
CID 62395934
3-(ethylamino)-3-(4-methylphenyl)butanoic acid
CID 65236813
2-methyl-2-(4-methylphenyl)propanedioic acid
CID 67424515
(2R)-2-hydroxy-2-(4-methylphenyl)propanoic acid
CID 21123439
3-(dimethylamino)-3-[4-(trifluoromethyl)phenyl]butanoic acid
CID 64526799
3,3-difluoro-3-[4-(4-methylphenyl)phenyl]propanamide
CID 142387183
3-(4-fluoro-3-methylphenyl)-3-methylpentanedioic acid
CID 82131952
4,4,4-trifluoro-2-(4-methylphenyl)butan-2-ol
CID 102471163
carbonic acid;1,4-xylene
CID 89415214
3,3-difluoro-3-(3-methylphenyl)propanoic acid;ethane
CID 170751473
4,4,4-trifluoro-3-hydroxy-3-methyl-1-(4-methylphenyl)butan-1-one
CID 11791463

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3-(4-methylphenyl)butanoic acid?
The IUPAC name of 3-fluoro-3-(4-methylphenyl)butanoic acid (CID 83818698) is 3-fluoro-3-(4-methylphenyl)butanoic acid.
What is the SMILES notation for 3-fluoro-3-(4-methylphenyl)butanoic acid?
The canonical SMILES for 3-fluoro-3-(4-methylphenyl)butanoic acid is Cc1ccc(C(C)(F)CC(=O)O)cc1.
What is the InChIKey of 3-fluoro-3-(4-methylphenyl)butanoic acid?
The InChIKey is BDFQUPLJSOHMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO2/c1-8-3-5-9(6-4-8)11(2,12)7-10(13)14/h3-6H,7H2,1-2H3,(H,13,14).
What are the key properties of 3-fluoro-3-(4-methylphenyl)butanoic acid?
3-fluoro-3-(4-methylphenyl)butanoic acid has a molecular weight of 196.22 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-(4-methylphenyl)butanoic acid is sourced from PubChem (CID 83818698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).