4,4-difluoro-3-(4-methoxyphenyl)butanoic acid

C11H12F2O3 — CID 115037588

IUPAC4,4-difluoro-3-(4-methoxyphenyl)butanoic acid
SMILESCOc1ccc(C(CC(=O)O)C(F)F)cc1
InChIInChI=1S/C11H12F2O3/c1-16-8-4-2-7(3-5-8)9(11(12)13)6-10(14)15/h2-5,9,11H,6H2,1H3,(H,14,15)
InChIKeyFFVSOVOUZTUIQN-UHFFFAOYSA-N
MW230.21 g/mol
LogP2.52
Rot. Bonds5

About 4,4-difluoro-3-(4-methoxyphenyl)butanoic acid

4,4-difluoro-3-(4-methoxyphenyl)butanoic acid (PubChem CID 115037588) has the molecular formula C11H12F2O3 and a molecular weight of 230.21 g/mol. Its IUPAC name is 4,4-difluoro-3-(4-methoxyphenyl)butanoic acid.

Molecular Properties

Compound Name4,4-difluoro-3-(4-methoxyphenyl)butanoic acid
PubChem CID115037588
Molecular FormulaC11H12F2O3
Molecular Weight230.21 g/mol
Exact Mass230.08
IUPAC Name4,4-difluoro-3-(4-methoxyphenyl)butanoic acid
SMILESCOc1ccc(C(CC(=O)O)C(F)F)cc1
InChIInChI=1S/C11H12F2O3/c1-16-8-4-2-7(3-5-8)9(11(12)13)6-10(14)15/h2-5,9,11H,6H2,1H3,(H,14,15)
InChIKeyFFVSOVOUZTUIQN-UHFFFAOYSA-N
XLogP2.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.21
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24832880
3-fluoro-2-(4-methoxyphenyl)propanoic acid
CID 20555403
4,4-difluoro-3-(4-methoxyphenyl)butan-1-amine
CID 115029046
4-(4-methoxyphenyl)-3-(methylamino)-4-oxobutanoic acid
CID 82322522
3-amino-3-[4-(4-methoxyphenyl)phenyl]propanoic acid
CID 82366864
(3S)-3-(4-methoxyphenyl)-4-methylpentanoate
CID 7083022
(2R)-2-(4-methoxyphenyl)butanedioate
CID 6941687
(2S)-2-(4-methoxyphenyl)-1-phenylbutan-1-one
CID 93090141
3-(4-methoxyphenyl)pentanedioic acid;3-(4-methoxyphenyl)pentane-1,5-diol
CID 159102179
2,2-difluoro-1-(4-methoxyphenyl)ethanone
CID 11593558
(2S)-2-bromo-1,2-bis(4-methoxyphenyl)ethanone
CID 40529587
5-(4-methoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 2759684

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-3-(4-methoxyphenyl)butanoic acid?
The IUPAC name of 4,4-difluoro-3-(4-methoxyphenyl)butanoic acid (CID 115037588) is 4,4-difluoro-3-(4-methoxyphenyl)butanoic acid.
What is the SMILES notation for 4,4-difluoro-3-(4-methoxyphenyl)butanoic acid?
The canonical SMILES for 4,4-difluoro-3-(4-methoxyphenyl)butanoic acid is COc1ccc(C(CC(=O)O)C(F)F)cc1.
What is the InChIKey of 4,4-difluoro-3-(4-methoxyphenyl)butanoic acid?
The InChIKey is FFVSOVOUZTUIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O3/c1-16-8-4-2-7(3-5-8)9(11(12)13)6-10(14)15/h2-5,9,11H,6H2,1H3,(H,14,15).
What are the key properties of 4,4-difluoro-3-(4-methoxyphenyl)butanoic acid?
4,4-difluoro-3-(4-methoxyphenyl)butanoic acid has a molecular weight of 230.21 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3-(4-methoxyphenyl)butanoic acid is sourced from PubChem (CID 115037588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).