2,5,5-trifluoro-4-methylpentanoic acid

C6H9F3O2 — CID 140926725

IUPAC2,5,5-trifluoro-4-methylpentanoic acid
SMILESCC(CC(F)C(=O)O)C(F)F
InChIInChI=1S/C6H9F3O2/c1-3(5(8)9)2-4(7)6(10)11/h3-5H,2H2,1H3,(H,10,11)
InChIKeyXWYICCBQBOVAJA-UHFFFAOYSA-N
MW170.13 g/mol
LogP1.70
Rot. Bonds4

About 2,5,5-trifluoro-4-methylpentanoic acid

2,5,5-trifluoro-4-methylpentanoic acid (PubChem CID 140926725) has the molecular formula C6H9F3O2 and a molecular weight of 170.13 g/mol. Its IUPAC name is 2,5,5-trifluoro-4-methylpentanoic acid.

Molecular Properties

Compound Name2,5,5-trifluoro-4-methylpentanoic acid
PubChem CID140926725
Molecular FormulaC6H9F3O2
Molecular Weight170.13 g/mol
Exact Mass170.06
IUPAC Name2,5,5-trifluoro-4-methylpentanoic acid
SMILESCC(CC(F)C(=O)O)C(F)F
InChIInChI=1S/C6H9F3O2/c1-3(5(8)9)2-4(7)6(10)11/h3-5H,2H2,1H3,(H,10,11)
InChIKeyXWYICCBQBOVAJA-UHFFFAOYSA-N
XLogP1.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.13
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2,6,6-trifluoro-5-methylhexanoic acid
CID 142641839
2,5,5-trifluoro-4-methoxypentanoic acid
CID 140926724
1,4,4-trifluoro-3-methylbutan-1-ol
CID 142508491
(2S)-2-acetamido-4-fluoropentanedioic acid
CID 139719254
2-(18F)fluoro-3-hydroxypropanoic acid
CID 151917009
(3,3-difluoro-2-methylpropyl)carbamic acid
CID 88688289
alumane;2-fluoropropanoic acid
CID 173229818
2-fluoro-3-sulfanylpropanoic acid
CID 19034215
(2R,4R)-2-amino-4-fluoropentanoic acid
CID 55283897
4-amino-2-fluoro-3-methylbutanoic acid
CID 138987586
5-amino-3-(difluoromethyl)-2-methyl-4-oxopentanoic acid
CID 88769763
2-fluoro-5-hydroxyheptanoic acid
CID 141415145

Frequently Asked Questions

What is the IUPAC name of 2,5,5-trifluoro-4-methylpentanoic acid?
The IUPAC name of 2,5,5-trifluoro-4-methylpentanoic acid (CID 140926725) is 2,5,5-trifluoro-4-methylpentanoic acid.
What is the SMILES notation for 2,5,5-trifluoro-4-methylpentanoic acid?
The canonical SMILES for 2,5,5-trifluoro-4-methylpentanoic acid is CC(CC(F)C(=O)O)C(F)F.
What is the InChIKey of 2,5,5-trifluoro-4-methylpentanoic acid?
The InChIKey is XWYICCBQBOVAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O2/c1-3(5(8)9)2-4(7)6(10)11/h3-5H,2H2,1H3,(H,10,11).
What are the key properties of 2,5,5-trifluoro-4-methylpentanoic acid?
2,5,5-trifluoro-4-methylpentanoic acid has a molecular weight of 170.13 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5-trifluoro-4-methylpentanoic acid is sourced from PubChem (CID 140926725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).