2-(trifluoromethyl)pentanoic acid

C6H9F3O2 — CID 20539748

IUPAC2-(trifluoromethyl)pentanoic acid
SMILESCCCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C6H9F3O2/c1-2-3-4(5(10)11)6(7,8)9/h4H,2-3H2,1H3,(H,10,11)
InChIKeyXQQYATDPOXGADN-UHFFFAOYSA-N
MW170.13 g/mol
LogP2.05
Rot. Bonds3

About 2-(trifluoromethyl)pentanoic acid

2-(trifluoromethyl)pentanoic acid (PubChem CID 20539748) has the molecular formula C6H9F3O2 and a molecular weight of 170.13 g/mol. Its IUPAC name is 2-(trifluoromethyl)pentanoic acid.

Molecular Properties

Compound Name2-(trifluoromethyl)pentanoic acid
PubChem CID20539748
Molecular FormulaC6H9F3O2
Molecular Weight170.13 g/mol
Exact Mass170.06
IUPAC Name2-(trifluoromethyl)pentanoic acid
SMILESCCCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C6H9F3O2/c1-2-3-4(5(10)11)6(7,8)9/h4H,2-3H2,1H3,(H,10,11)
InChIKeyXQQYATDPOXGADN-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

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Related Compounds

2-(trifluoromethyl)butanoic acid;hydrochloride
CID 175076034
(2R)-4-[ethyl(methyl)amino]-2-(trifluoromethyl)butanoic acid
CID 145260133
2-[(3-ethylpentan-3-ylamino)methyl]-3,3,3-trifluoropropanoic acid
CID 103253838
(3S)-2-methyl-3-(trifluoromethyl)hex-1-ene
CID 145149361
4,4-dimethyl-2-(trifluoromethyl)pentanoic acid
CID 58559804
2-(ethoxymethyl)-3,3,3-trifluoropropanoic acid
CID 23113136
3,3,3-trifluoro-2-(sulfanylmethyl)propanoic acid
CID 15311141
3,3-dimethyl-2-propyl-4-silylpentanoic acid
CID 173117669
3,3,3-trifluoro-2-[(3-methylpentan-2-ylamino)methyl]propanoic acid
CID 103244075
2-[1,1-bis(tert-butylperoxy)ethyl]pentanoic acid
CID 88814998
3-hydroxy-3,6-dimethyl-2-propylheptanoic acid
CID 83042761
2-(2-tert-butylperoxypropan-2-yl)pentanoic acid
CID 175510137

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)pentanoic acid?
The IUPAC name of 2-(trifluoromethyl)pentanoic acid (CID 20539748) is 2-(trifluoromethyl)pentanoic acid.
What is the SMILES notation for 2-(trifluoromethyl)pentanoic acid?
The canonical SMILES for 2-(trifluoromethyl)pentanoic acid is CCCC(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-(trifluoromethyl)pentanoic acid?
The InChIKey is XQQYATDPOXGADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O2/c1-2-3-4(5(10)11)6(7,8)9/h4H,2-3H2,1H3,(H,10,11).
What are the key properties of 2-(trifluoromethyl)pentanoic acid?
2-(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 2-(trifluoromethyl)pentanoic acid is sourced from PubChem (CID 20539748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).