3-(trifluoromethyl)pentanoic acid

C6H9F3O2 — CID 14407062

IUPAC3-(trifluoromethyl)pentanoic acid
SMILESCCC(CC(=O)O)C(F)(F)F
InChIInChI=1S/C6H9F3O2/c1-2-4(3-5(10)11)6(7,8)9/h4H,2-3H2,1H3,(H,10,11)
InChIKeyUWBFKJIVHZZGHM-UHFFFAOYSA-N
MW170.13 g/mol
LogP2.05
Rot. Bonds3

About 3-(trifluoromethyl)pentanoic acid

3-(trifluoromethyl)pentanoic acid (PubChem CID 14407062) has the molecular formula C6H9F3O2 and a molecular weight of 170.13 g/mol. Its IUPAC name is 3-(trifluoromethyl)pentanoic acid.

Molecular Properties

Compound Name3-(trifluoromethyl)pentanoic acid
PubChem CID14407062
Molecular FormulaC6H9F3O2
Molecular Weight170.13 g/mol
Exact Mass170.06
IUPAC Name3-(trifluoromethyl)pentanoic acid
SMILESCCC(CC(=O)O)C(F)(F)F
InChIInChI=1S/C6H9F3O2/c1-2-4(3-5(10)11)6(7,8)9/h4H,2-3H2,1H3,(H,10,11)
InChIKeyUWBFKJIVHZZGHM-UHFFFAOYSA-N
XLogP2.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.13
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3-(trifluoromethyl)pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Methylpentanoic acid
CID 7755
4,4,4-Trifluoro-2-methylbutanoic acid
CID 2775536
(S)-3-methyl-pentanoic acid
CID 642230
3-Ethylpentanoic acid
CID 134460
4,4,4-Trifluoro-3-methylbutanoic acid
CID 136174
3,3-Difluorocyclobutane-1-carboxylic acid
CID 13777789
2-(Trifluoromethyl)butanoic acid
CID 17930807
(2S)-2-Fluoro-4-methylpentanoic acid
CID 45933761
4-Fluoro-4-methylpentanoic acid
CID 83815065
3,3-Difluoro-2-methylbutanoic acid
CID 105427955
rac-(1R,2R)-2-(trifluoromethyl)cyclopropane-1-carboxylic acid
CID 13379936
Npc15061
CID 853471

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)pentanoic acid?
The IUPAC name of 3-(trifluoromethyl)pentanoic acid (CID 14407062) is 3-(trifluoromethyl)pentanoic acid.
What is the SMILES notation for 3-(trifluoromethyl)pentanoic acid?
The canonical SMILES for 3-(trifluoromethyl)pentanoic acid is CCC(CC(=O)O)C(F)(F)F.
What is the InChIKey of 3-(trifluoromethyl)pentanoic acid?
The InChIKey is UWBFKJIVHZZGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O2/c1-2-4(3-5(10)11)6(7,8)9/h4H,2-3H2,1H3,(H,10,11).
What are the key properties of 3-(trifluoromethyl)pentanoic acid?
3-(trifluoromethyl)pentanoic acid has a molecular weight of 170.13 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)pentanoic acid is sourced from PubChem (CID 14407062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).