1,1,1-trifluoro-6-hydroxyhexan-2-one

C6H9F3O2 — CID 22162622

IUPAC1,1,1-trifluoro-6-hydroxyhexan-2-one
SMILESO=C(CCCCO)C(F)(F)F
InChIInChI=1S/C6H9F3O2/c7-6(8,9)5(11)3-1-2-4-10/h10H,1-4H2
InChIKeyLPORUEOWPIEFCK-UHFFFAOYSA-N
MW170.13 g/mol
LogP1.28
Rot. Bonds4

About 1,1,1-trifluoro-6-hydroxyhexan-2-one

1,1,1-trifluoro-6-hydroxyhexan-2-one (PubChem CID 22162622) has the molecular formula C6H9F3O2 and a molecular weight of 170.13 g/mol. Its IUPAC name is 1,1,1-trifluoro-6-hydroxyhexan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-6-hydroxyhexan-2-one
PubChem CID22162622
Molecular FormulaC6H9F3O2
Molecular Weight170.13 g/mol
Exact Mass170.06
IUPAC Name1,1,1-trifluoro-6-hydroxyhexan-2-one
SMILESO=C(CCCCO)C(F)(F)F
InChIInChI=1S/C6H9F3O2/c7-6(8,9)5(11)3-1-2-4-10/h10H,1-4H2
InChIKeyLPORUEOWPIEFCK-UHFFFAOYSA-N
XLogP1.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-6-hydroxyhexan-2-one?
The IUPAC name of 1,1,1-trifluoro-6-hydroxyhexan-2-one (CID 22162622) is 1,1,1-trifluoro-6-hydroxyhexan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-6-hydroxyhexan-2-one?
The canonical SMILES for 1,1,1-trifluoro-6-hydroxyhexan-2-one is O=C(CCCCO)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-6-hydroxyhexan-2-one?
The InChIKey is LPORUEOWPIEFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O2/c7-6(8,9)5(11)3-1-2-4-10/h10H,1-4H2.
What are the key properties of 1,1,1-trifluoro-6-hydroxyhexan-2-one?
1,1,1-trifluoro-6-hydroxyhexan-2-one has a molecular weight of 170.13 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-6-hydroxyhexan-2-one is sourced from PubChem (CID 22162622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).