3-benzyl-2-fluoropentanoic acid

C12H15FO2 — CID 81357340

IUPAC3-benzyl-2-fluoropentanoic acid
SMILESCCC(Cc1ccccc1)C(F)C(=O)O
InChIInChI=1S/C12H15FO2/c1-2-10(11(13)12(14)15)8-9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3,(H,14,15)
InChIKeySKQXHDGKWFIDDX-UHFFFAOYSA-N
MW210.25 g/mol
LogP2.68
Rot. Bonds5

About 3-benzyl-2-fluoropentanoic acid

3-benzyl-2-fluoropentanoic acid (PubChem CID 81357340) has the molecular formula C12H15FO2 and a molecular weight of 210.25 g/mol. Its IUPAC name is 3-benzyl-2-fluoropentanoic acid.

Molecular Properties

Compound Name3-benzyl-2-fluoropentanoic acid
PubChem CID81357340
Molecular FormulaC12H15FO2
Molecular Weight210.25 g/mol
Exact Mass210.11
IUPAC Name3-benzyl-2-fluoropentanoic acid
SMILESCCC(Cc1ccccc1)C(F)C(=O)O
InChIInChI=1S/C12H15FO2/c1-2-10(11(13)12(14)15)8-9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3,(H,14,15)
InChIKeySKQXHDGKWFIDDX-UHFFFAOYSA-N
XLogP2.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-fluoro-3-methyl-4-phenylbutanoic acid
CID 81357532
(4R)-4-benzyl-5-ethyl-2-methylheptan-3-one
CID 118445215
[(2S)-2-ethyl-3-methylbutyl]benzene
CID 59911229
2-benzyl-3-sulfanylpentanoic acid
CID 22648793
ethane;(2-ethyl-3-methylbutyl)benzene
CID 166139706
(2S,3S)-3-benzylpentan-2-amine
CID 93427085
4-benzylhexan-3-amine
CID 79307662
(2R)-2-benzyl-3-methylpentan-1-ol
CID 15214035
2-(1-methylsulfonyl-3-phenylpropan-2-yl)pentanedioic acid
CID 22460496
2-(1-phenylheptan-2-yl)butanedioic acid
CID 175459983
hydrogen peroxide;1-phenylbutan-2-ylbenzene
CID 19777291
ethane;2-methyl-3-phenylpropanoic acid
CID 90856303

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-fluoropentanoic acid?
The IUPAC name of 3-benzyl-2-fluoropentanoic acid (CID 81357340) is 3-benzyl-2-fluoropentanoic acid.
What is the SMILES notation for 3-benzyl-2-fluoropentanoic acid?
The canonical SMILES for 3-benzyl-2-fluoropentanoic acid is CCC(Cc1ccccc1)C(F)C(=O)O.
What is the InChIKey of 3-benzyl-2-fluoropentanoic acid?
The InChIKey is SKQXHDGKWFIDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO2/c1-2-10(11(13)12(14)15)8-9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3,(H,14,15).
What are the key properties of 3-benzyl-2-fluoropentanoic acid?
3-benzyl-2-fluoropentanoic acid has a molecular weight of 210.25 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-fluoropentanoic acid is sourced from PubChem (CID 81357340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).