6,6,6-trifluoro-2-hydroxyhexan-3-one

C6H9F3O2 — CID 103451387

IUPAC6,6,6-trifluoro-2-hydroxyhexan-3-one
SMILESCC(O)C(=O)CCC(F)(F)F
InChIInChI=1S/C6H9F3O2/c1-4(10)5(11)2-3-6(7,8)9/h4,10H,2-3H2,1H3
InChIKeyWBWKROYEWNHLJJ-UHFFFAOYSA-N
MW170.13 g/mol
LogP1.28
Rot. Bonds3

About 6,6,6-trifluoro-2-hydroxyhexan-3-one

6,6,6-trifluoro-2-hydroxyhexan-3-one (PubChem CID 103451387) has the molecular formula C6H9F3O2 and a molecular weight of 170.13 g/mol. Its IUPAC name is 6,6,6-trifluoro-2-hydroxyhexan-3-one.

Molecular Properties

Compound Name6,6,6-trifluoro-2-hydroxyhexan-3-one
PubChem CID103451387
Molecular FormulaC6H9F3O2
Molecular Weight170.13 g/mol
Exact Mass170.06
IUPAC Name6,6,6-trifluoro-2-hydroxyhexan-3-one
SMILESCC(O)C(=O)CCC(F)(F)F
InChIInChI=1S/C6H9F3O2/c1-4(10)5(11)2-3-6(7,8)9/h4,10H,2-3H2,1H3
InChIKeyWBWKROYEWNHLJJ-UHFFFAOYSA-N
XLogP1.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.13
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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4,4,4-trifluoro-N-(4-hydroxybutan-2-yl)butanamide
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N-(2-ethylbutyl)-4,4,4-trifluorobutanamide
CID 115659906
6-(aminomethyl)-1,1,1-trifluoro-8-methylnonan-4-one
CID 116577005
4,4,4-trifluoro-N-(1-hydroxy-3-methylbutan-2-yl)butanamide
CID 79252390
2-hydroxyicosan-3-one
CID 57023276
4,4,4-trifluoro-1-(4-propan-2-ylphenyl)butan-1-one
CID 64565089
1-cyclohexyl-5,5,5-trifluoro-1-methoxypentan-2-one
CID 116750907
6,6,6-trifluoro-2-methylhexan-3-ol
CID 64566136
8,8,8-trifluoro-5-methyloctanoic acid
CID 87995359
(4-hydroxy-3-oxopentyl) acetate
CID 57172165

Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluoro-2-hydroxyhexan-3-one?
The IUPAC name of 6,6,6-trifluoro-2-hydroxyhexan-3-one (CID 103451387) is 6,6,6-trifluoro-2-hydroxyhexan-3-one.
What is the SMILES notation for 6,6,6-trifluoro-2-hydroxyhexan-3-one?
The canonical SMILES for 6,6,6-trifluoro-2-hydroxyhexan-3-one is CC(O)C(=O)CCC(F)(F)F.
What is the InChIKey of 6,6,6-trifluoro-2-hydroxyhexan-3-one?
The InChIKey is WBWKROYEWNHLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O2/c1-4(10)5(11)2-3-6(7,8)9/h4,10H,2-3H2,1H3.
What are the key properties of 6,6,6-trifluoro-2-hydroxyhexan-3-one?
6,6,6-trifluoro-2-hydroxyhexan-3-one has a molecular weight of 170.13 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluoro-2-hydroxyhexan-3-one is sourced from PubChem (CID 103451387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).