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

C11H13FO2 — CID 84666853

IUPAC3-[3-(fluoromethyl)phenyl]butanoic acid
SMILESCC(CC(=O)O)c1cccc(CF)c1
InChIInChI=1S/C11H13FO2/c1-8(5-11(13)14)10-4-2-3-9(6-10)7-12/h2-4,6,8H,5,7H2,1H3,(H,13,14)
InChIKeyLFWRIEUMXHHHBR-UHFFFAOYSA-N
MW196.22 g/mol
LogP2.73
Rot. Bonds4

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

3-[3-(fluoromethyl)phenyl]butanoic acid (PubChem CID 84666853) has the molecular formula C11H13FO2 and a molecular weight of 196.22 g/mol. Its IUPAC name is 3-[3-(fluoromethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name3-[3-(fluoromethyl)phenyl]butanoic acid
PubChem CID84666853
Molecular FormulaC11H13FO2
Molecular Weight196.22 g/mol
Exact Mass196.09
IUPAC Name3-[3-(fluoromethyl)phenyl]butanoic acid
SMILESCC(CC(=O)O)c1cccc(CF)c1
InChIInChI=1S/C11H13FO2/c1-8(5-11(13)14)10-4-2-3-9(6-10)7-12/h2-4,6,8H,5,7H2,1H3,(H,13,14)
InChIKeyLFWRIEUMXHHHBR-UHFFFAOYSA-N
XLogP2.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3R)-3-(3-fluorophenyl)butanoic acid
CID 28791547
3-(3-chlorophenyl)butanoic acid
CID 71683749
2-[3-(fluoromethyl)phenyl]propan-1-amine
CID 84652810
3-[3-(3-methylphenyl)phenyl]butanoic acid
CID 82543319
3-(3-propan-2-ylsulfonylphenyl)butanoic acid
CID 83957493
4-amino-4-[3-(fluoromethyl)phenyl]butanoic acid
CID 117301395
CID 69117770
CID 69117770
2-methylpropane;3-phenylbutanoic acid;3-phenylpropanoic acid
CID 67823371
bis(2-aminoacetic acid);3-phenylbutanoic acid
CID 19068405
(3S)-3-naphthalen-2-ylbutanoic acid
CID 11350489
3-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]butanoic acid
CID 82543014
(3R)-3-(3,4-dimethylphenyl)butanoic acid
CID 42073243

Frequently Asked Questions

What is the IUPAC name of 3-[3-(fluoromethyl)phenyl]butanoic acid?
The IUPAC name of 3-[3-(fluoromethyl)phenyl]butanoic acid (CID 84666853) is 3-[3-(fluoromethyl)phenyl]butanoic acid.
What is the SMILES notation for 3-[3-(fluoromethyl)phenyl]butanoic acid?
The canonical SMILES for 3-[3-(fluoromethyl)phenyl]butanoic acid is CC(CC(=O)O)c1cccc(CF)c1.
What is the InChIKey of 3-[3-(fluoromethyl)phenyl]butanoic acid?
The InChIKey is LFWRIEUMXHHHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO2/c1-8(5-11(13)14)10-4-2-3-9(6-10)7-12/h2-4,6,8H,5,7H2,1H3,(H,13,14).
What are the key properties of 3-[3-(fluoromethyl)phenyl]butanoic acid?
3-[3-(fluoromethyl)phenyl]butanoic acid has a molecular weight of 196.22 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(fluoromethyl)phenyl]butanoic acid is sourced from PubChem (CID 84666853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).