2-fluoro-3-methyl-4-phenylbutanoic acid

C11H13FO2 — CID 81357532

IUPAC2-fluoro-3-methyl-4-phenylbutanoic acid
SMILESCC(Cc1ccccc1)C(F)C(=O)O
InChIInChI=1S/C11H13FO2/c1-8(10(12)11(13)14)7-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3,(H,13,14)
InChIKeyHNBKAMXIAXFIQB-UHFFFAOYSA-N
MW196.22 g/mol
LogP2.29
Rot. Bonds4

About 2-fluoro-3-methyl-4-phenylbutanoic acid

2-fluoro-3-methyl-4-phenylbutanoic acid (PubChem CID 81357532) has the molecular formula C11H13FO2 and a molecular weight of 196.22 g/mol. Its IUPAC name is 2-fluoro-3-methyl-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-fluoro-3-methyl-4-phenylbutanoic acid
PubChem CID81357532
Molecular FormulaC11H13FO2
Molecular Weight196.22 g/mol
Exact Mass196.09
IUPAC Name2-fluoro-3-methyl-4-phenylbutanoic acid
SMILESCC(Cc1ccccc1)C(F)C(=O)O
InChIInChI=1S/C11H13FO2/c1-8(10(12)11(13)14)7-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3,(H,13,14)
InChIKeyHNBKAMXIAXFIQB-UHFFFAOYSA-N
XLogP2.29
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 ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-fluoro-4-(2-fluorophenyl)-3-methylbutanoic acid
CID 114832240
3-benzyl-2-fluoropentanoic acid
CID 81357340
2-deuterio-2-methyl-3-phenylpropanoic acid
CID 164888820
(2S,3S)-3-methyl-4-phenylbutan-2-ol
CID 11194521
ethane;2-methyl-3-phenylpropanoic acid
CID 90856303
calcium 2-methyl-3-phenylpropanoic acid
CID 51348696
3-fluoro-4-phenylbutan-2-ol
CID 105433789
(3R)-2,3-dimethyl-4-phenylbutanamide
CID 140571501
2-benzyl-4-methylpentanoic acid
CID 15416243
2,3-dimethylbutylbenzene
CID 12054035
methyl (2R,3R)-2,3-dimethyl-4-phenylbutanoate
CID 170849387
oxalic acid;1-phenylpropan-2-ol
CID 162336088

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-methyl-4-phenylbutanoic acid?
The IUPAC name of 2-fluoro-3-methyl-4-phenylbutanoic acid (CID 81357532) is 2-fluoro-3-methyl-4-phenylbutanoic acid.
What is the SMILES notation for 2-fluoro-3-methyl-4-phenylbutanoic acid?
The canonical SMILES for 2-fluoro-3-methyl-4-phenylbutanoic acid is CC(Cc1ccccc1)C(F)C(=O)O.
What is the InChIKey of 2-fluoro-3-methyl-4-phenylbutanoic acid?
The InChIKey is HNBKAMXIAXFIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO2/c1-8(10(12)11(13)14)7-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3,(H,13,14).
What are the key properties of 2-fluoro-3-methyl-4-phenylbutanoic acid?
2-fluoro-3-methyl-4-phenylbutanoic acid has a molecular weight of 196.22 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-methyl-4-phenylbutanoic acid is sourced from PubChem (CID 81357532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).