3,3,4,5,5,5-hexafluoro-4-methylpentanoic acid

C6H6F6O2 — CID 170638924

IUPAC3,3,4,5,5,5-hexafluoro-4-methylpentanoic acid
SMILESCC(F)(C(F)(F)F)C(F)(F)CC(=O)O
InChIInChI=1S/C6H6F6O2/c1-4(7,6(10,11)12)5(8,9)2-3(13)14/h2H2,1H3,(H,13,14)
InChIKeyVDHHFIOWDCQOQW-UHFFFAOYSA-N
MW224.10 g/mol
LogP2.39
Rot. Bonds3

About 3,3,4,5,5,5-hexafluoro-4-methylpentanoic acid

3,3,4,5,5,5-hexafluoro-4-methylpentanoic acid (PubChem CID 170638924) has the molecular formula C6H6F6O2 and a molecular weight of 224.10 g/mol. Its IUPAC name is 3,3,4,5,5,5-hexafluoro-4-methylpentanoic acid.

Molecular Properties

Compound Name3,3,4,5,5,5-hexafluoro-4-methylpentanoic acid
PubChem CID170638924
Molecular FormulaC6H6F6O2
Molecular Weight224.10 g/mol
Exact Mass224.03
IUPAC Name3,3,4,5,5,5-hexafluoro-4-methylpentanoic acid
SMILESCC(F)(C(F)(F)F)C(F)(F)CC(=O)O
InChIInChI=1S/C6H6F6O2/c1-4(7,6(10,11)12)5(8,9)2-3(13)14/h2H2,1H3,(H,13,14)
InChIKeyVDHHFIOWDCQOQW-UHFFFAOYSA-N
XLogP2.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.10
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3,3,4,5,5,5-hexafluoro-4-methylpentanoic 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

3,3,4,4-tetrafluoro-4-hydroxybutanoic acid
CID 174998564
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid
CID 11783764
4-chloro-3,3,4,4-tetrafluorobutanoic acid
CID 15544179
4,4,4-trifluoro-3-methoxy-3-methylbutanoic acid
CID 105441958
4,4,4-trifluoro-3-methyl-3-phosphonobutanoic acid
CID 87620822
4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoic acid
CID 139080677
5-bromo-3,3,4,4,5,5-hexafluoropentanoic acid
CID 57367966
3,3,5,5-tetrafluorohexanoic acid
CID 121308526
3,3,4,4,5-pentafluoroheptanoic acid
CID 87292371
bis(3,3-dimethylbutanoic acid);hydrochloride
CID 172719072
3,3-dimethylbutanoic acid;yttrium
CID 59798482
4,4,5,5,5-pentafluoro-3-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)pentanoic acid
CID 13147761

Frequently Asked Questions

What is the IUPAC name of 3,3,4,5,5,5-hexafluoro-4-methylpentanoic acid?
The IUPAC name of 3,3,4,5,5,5-hexafluoro-4-methylpentanoic acid (CID 170638924) is 3,3,4,5,5,5-hexafluoro-4-methylpentanoic acid.
What is the SMILES notation for 3,3,4,5,5,5-hexafluoro-4-methylpentanoic acid?
The canonical SMILES for 3,3,4,5,5,5-hexafluoro-4-methylpentanoic acid is CC(F)(C(F)(F)F)C(F)(F)CC(=O)O.
What is the InChIKey of 3,3,4,5,5,5-hexafluoro-4-methylpentanoic acid?
The InChIKey is VDHHFIOWDCQOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F6O2/c1-4(7,6(10,11)12)5(8,9)2-3(13)14/h2H2,1H3,(H,13,14).
What are the key properties of 3,3,4,5,5,5-hexafluoro-4-methylpentanoic acid?
3,3,4,5,5,5-hexafluoro-4-methylpentanoic acid has a molecular weight of 224.10 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,5,5,5-hexafluoro-4-methylpentanoic acid is sourced from PubChem (CID 170638924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).