3-methyl-2-(trifluoromethyl)pentanoic acid

C7H11F3O2 — CID 23571813

IUPAC3-methyl-2-(trifluoromethyl)pentanoic acid
SMILESCCC(C)C(C(=O)O)C(F)(F)F
InChIInChI=1S/C7H11F3O2/c1-3-4(2)5(6(11)12)7(8,9)10/h4-5H,3H2,1-2H3,(H,11,12)
InChIKeyWVWLZGBUFQERFU-UHFFFAOYSA-N
MW184.16 g/mol
LogP2.30
Rot. Bonds3

About 3-methyl-2-(trifluoromethyl)pentanoic acid

3-methyl-2-(trifluoromethyl)pentanoic acid (PubChem CID 23571813) has the molecular formula C7H11F3O2 and a molecular weight of 184.16 g/mol. Its IUPAC name is 3-methyl-2-(trifluoromethyl)pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-(trifluoromethyl)pentanoic acid
PubChem CID23571813
Molecular FormulaC7H11F3O2
Molecular Weight184.16 g/mol
Exact Mass184.07
IUPAC Name3-methyl-2-(trifluoromethyl)pentanoic acid
SMILESCCC(C)C(C(=O)O)C(F)(F)F
InChIInChI=1S/C7H11F3O2/c1-3-4(2)5(6(11)12)7(8,9)10/h4-5H,3H2,1-2H3,(H,11,12)
InChIKeyWVWLZGBUFQERFU-UHFFFAOYSA-N
XLogP2.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.16
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2S,4S)-2,4-bis[(2S)-butan-2-yl]pentanedioic acid
CID 15070778
3,3,3-trifluoro-2-[(3-methylpentan-2-ylamino)methyl]propanoic acid
CID 103244075
2-[(2R)-butan-2-yl]propanedioic acid
CID 51381327
2-(trifluoromethyl)butanoic acid;hydrochloride
CID 175076034
(2R,3S,4S)-2-hydroxy-3,4-dimethylhexanoic acid
CID 89397021
2-butan-2-yl-5-carbamoyl-3,3-dimethylheptanoic acid
CID 130413873
3-ethyl-2-fluoro-2,4-dimethylhexanoic acid
CID 134225925
3-methyl-2-propylpentanoic acid
CID 54305821
[(1S,2S)-1-carboxy-2-methylbutyl]-(trifluoromethylsulfonyl)azanide
CID 102470557
(2S)-2-deuterio-1,1,1-trifluoropropan-2-amine;2,3-dihydroxybutanedioic acid
CID 87129041
(2R,3S)-3-methyl-2-sulfanylpentanoic acid
CID 55302342
(2S,3S)-2-(15N)azanyl-3-methylpentanoic acid
CID 10678279

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(trifluoromethyl)pentanoic acid?
The IUPAC name of 3-methyl-2-(trifluoromethyl)pentanoic acid (CID 23571813) is 3-methyl-2-(trifluoromethyl)pentanoic acid.
What is the SMILES notation for 3-methyl-2-(trifluoromethyl)pentanoic acid?
The canonical SMILES for 3-methyl-2-(trifluoromethyl)pentanoic acid is CCC(C)C(C(=O)O)C(F)(F)F.
What is the InChIKey of 3-methyl-2-(trifluoromethyl)pentanoic acid?
The InChIKey is WVWLZGBUFQERFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O2/c1-3-4(2)5(6(11)12)7(8,9)10/h4-5H,3H2,1-2H3,(H,11,12).
What are the key properties of 3-methyl-2-(trifluoromethyl)pentanoic acid?
3-methyl-2-(trifluoromethyl)pentanoic acid has a molecular weight of 184.16 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(trifluoromethyl)pentanoic acid is sourced from PubChem (CID 23571813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).