4,4-difluoro-2-(4-methylphenyl)butanoic acid

C11H12F2O2 — CID 79436339

IUPAC4,4-difluoro-2-(4-methylphenyl)butanoic acid
SMILESCc1ccc(C(CC(F)F)C(=O)O)cc1
InChIInChI=1S/C11H12F2O2/c1-7-2-4-8(5-3-7)9(11(14)15)6-10(12)13/h2-5,9-10H,6H2,1H3,(H,14,15)
InChIKeyMUAOWTXDCUNFIW-UHFFFAOYSA-N
MW214.21 g/mol
LogP2.82
Rot. Bonds4

About 4,4-difluoro-2-(4-methylphenyl)butanoic acid

4,4-difluoro-2-(4-methylphenyl)butanoic acid (PubChem CID 79436339) has the molecular formula C11H12F2O2 and a molecular weight of 214.21 g/mol. Its IUPAC name is 4,4-difluoro-2-(4-methylphenyl)butanoic acid.

Molecular Properties

Compound Name4,4-difluoro-2-(4-methylphenyl)butanoic acid
PubChem CID79436339
Molecular FormulaC11H12F2O2
Molecular Weight214.21 g/mol
Exact Mass214.08
IUPAC Name4,4-difluoro-2-(4-methylphenyl)butanoic acid
SMILESCc1ccc(C(CC(F)F)C(=O)O)cc1
InChIInChI=1S/C11H12F2O2/c1-7-2-4-8(5-3-7)9(11(14)15)6-10(12)13/h2-5,9-10H,6H2,1H3,(H,14,15)
InChIKeyMUAOWTXDCUNFIW-UHFFFAOYSA-N
XLogP2.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.21
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2R)-4,4-difluoro-2-phenylbutanoic acid
CID 95757342
(2S)-3-chloro-2-(4-methylphenyl)propanoic acid
CID 54042500
3-[4-(hydroxymethyl)phenyl]-2-(4-methylphenyl)propanoic acid
CID 82160685
2-(4-methylphenyl)-4,4-dinaphthalen-1-ylbutanoic acid
CID 77183065
(3S)-4-hydroxy-3-(4-methylphenyl)butan-2-one
CID 122606253
4-(2-hydroxyethylamino)-2-(4-methylphenyl)-4-oxobutanoic acid
CID 79437298
2-(4-ethylphenyl)-3-(4-methylphenyl)propanoic acid
CID 82092601
3-(2,5-dimethylphenyl)-2-(4-methylphenyl)propanoic acid
CID 79435899
(2R)-2-(4-methylphenyl)-4-phenylbutanoic acid
CID 94724465
(1S)-3,3-difluoro-1-(4-methylphenyl)propan-1-amine
CID 131389625
2-(4-methylphenyl)-4-phenylsulfanylbutanoic acid
CID 79435988
2-[4-(1-fluoroethyl)phenyl]butanoic acid
CID 175420495

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-2-(4-methylphenyl)butanoic acid?
The IUPAC name of 4,4-difluoro-2-(4-methylphenyl)butanoic acid (CID 79436339) is 4,4-difluoro-2-(4-methylphenyl)butanoic acid.
What is the SMILES notation for 4,4-difluoro-2-(4-methylphenyl)butanoic acid?
The canonical SMILES for 4,4-difluoro-2-(4-methylphenyl)butanoic acid is Cc1ccc(C(CC(F)F)C(=O)O)cc1.
What is the InChIKey of 4,4-difluoro-2-(4-methylphenyl)butanoic acid?
The InChIKey is MUAOWTXDCUNFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O2/c1-7-2-4-8(5-3-7)9(11(14)15)6-10(12)13/h2-5,9-10H,6H2,1H3,(H,14,15).
What are the key properties of 4,4-difluoro-2-(4-methylphenyl)butanoic acid?
4,4-difluoro-2-(4-methylphenyl)butanoic acid has a molecular weight of 214.21 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-2-(4-methylphenyl)butanoic acid is sourced from PubChem (CID 79436339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).