3-[3-fluoro-2-(fluoromethyl)phenyl]butanoic acid

C11H12F2O2 — CID 84680186

IUPAC3-[3-fluoro-2-(fluoromethyl)phenyl]butanoic acid
SMILESCC(CC(=O)O)c1cccc(F)c1CF
InChIInChI=1S/C11H12F2O2/c1-7(5-11(14)15)8-3-2-4-10(13)9(8)6-12/h2-4,7H,5-6H2,1H3,(H,14,15)
InChIKeyWDUFWKPPOXXQID-UHFFFAOYSA-N
MW214.21 g/mol
LogP2.87
Rot. Bonds4

About 3-[3-fluoro-2-(fluoromethyl)phenyl]butanoic acid

3-[3-fluoro-2-(fluoromethyl)phenyl]butanoic acid (PubChem CID 84680186) has the molecular formula C11H12F2O2 and a molecular weight of 214.21 g/mol. Its IUPAC name is 3-[3-fluoro-2-(fluoromethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name3-[3-fluoro-2-(fluoromethyl)phenyl]butanoic acid
PubChem CID84680186
Molecular FormulaC11H12F2O2
Molecular Weight214.21 g/mol
Exact Mass214.08
IUPAC Name3-[3-fluoro-2-(fluoromethyl)phenyl]butanoic acid
SMILESCC(CC(=O)O)c1cccc(F)c1CF
InChIInChI=1S/C11H12F2O2/c1-7(5-11(14)15)8-3-2-4-10(13)9(8)6-12/h2-4,7H,5-6H2,1H3,(H,14,15)
InChIKeyWDUFWKPPOXXQID-UHFFFAOYSA-N
XLogP2.87
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 ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[3-chloro-2-(fluoromethyl)phenyl]butanoic acid
CID 84694038
3-[2-(difluoromethyl)-3-fluorophenyl]butanoic acid
CID 84695364
2-amino-1-[3-fluoro-2-(fluoromethyl)phenyl]propan-1-ol
CID 84669941
(3S)-3-amino-3-(3-fluoro-2-methylphenyl)propanoic acid
CID 55272321
3-naphthalen-1-ylbutanoic acid
CID 43211329
acetic acid;(3R)-3-(2-aminophenyl)butanoic acid
CID 67106940
3-(2-chlorophenyl)butanoic acid
CID 54775987
3-[2-hydroxy-3-(trifluoromethyl)phenyl]butanoic acid
CID 84706479
3-fluoro-2-(fluoromethyl)benzoic acid
CID 68731679
3-[3-(2-fluorophenyl)butanoylamino]-3-phenylpropanoic acid
CID 119114018
2-[3-(2-fluorophenyl)butanoylamino]propanoic acid
CID 119225742
2-[3-(2-fluorophenyl)butanoylamino]acetic acid
CID 119171648

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-2-(fluoromethyl)phenyl]butanoic acid?
The IUPAC name of 3-[3-fluoro-2-(fluoromethyl)phenyl]butanoic acid (CID 84680186) is 3-[3-fluoro-2-(fluoromethyl)phenyl]butanoic acid.
What is the SMILES notation for 3-[3-fluoro-2-(fluoromethyl)phenyl]butanoic acid?
The canonical SMILES for 3-[3-fluoro-2-(fluoromethyl)phenyl]butanoic acid is CC(CC(=O)O)c1cccc(F)c1CF.
What is the InChIKey of 3-[3-fluoro-2-(fluoromethyl)phenyl]butanoic acid?
The InChIKey is WDUFWKPPOXXQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O2/c1-7(5-11(14)15)8-3-2-4-10(13)9(8)6-12/h2-4,7H,5-6H2,1H3,(H,14,15).
What are the key properties of 3-[3-fluoro-2-(fluoromethyl)phenyl]butanoic acid?
3-[3-fluoro-2-(fluoromethyl)phenyl]butanoic acid has a molecular weight of 214.21 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-2-(fluoromethyl)phenyl]butanoic acid is sourced from PubChem (CID 84680186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).