6,6,6-trifluoro-5-hydroxy-5-phenylhexan-3-one

C12H13F3O2 — CID 2851817

IUPAC6,6,6-trifluoro-5-hydroxy-5-phenylhexan-3-one
SMILESCCC(=O)CC(O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H13F3O2/c1-2-10(16)8-11(17,12(13,14)15)9-6-4-3-5-7-9/h3-7,17H,2,8H2,1H3
InChIKeyQCVZPLFWQXHAKD-UHFFFAOYSA-N
MW246.23 g/mol
LogP2.81
Rot. Bonds4

About 6,6,6-trifluoro-5-hydroxy-5-phenylhexan-3-one

6,6,6-trifluoro-5-hydroxy-5-phenylhexan-3-one (PubChem CID 2851817) has the molecular formula C12H13F3O2 and a molecular weight of 246.23 g/mol. Its IUPAC name is 6,6,6-trifluoro-5-hydroxy-5-phenylhexan-3-one.

Molecular Properties

Compound Name6,6,6-trifluoro-5-hydroxy-5-phenylhexan-3-one
PubChem CID2851817
Molecular FormulaC12H13F3O2
Molecular Weight246.23 g/mol
Exact Mass246.09
IUPAC Name6,6,6-trifluoro-5-hydroxy-5-phenylhexan-3-one
SMILESCCC(=O)CC(O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H13F3O2/c1-2-10(16)8-11(17,12(13,14)15)9-6-4-3-5-7-9/h3-7,17H,2,8H2,1H3
InChIKeyQCVZPLFWQXHAKD-UHFFFAOYSA-N
XLogP2.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluoro-5-hydroxy-5-phenylhexan-3-one?
The IUPAC name of 6,6,6-trifluoro-5-hydroxy-5-phenylhexan-3-one (CID 2851817) is 6,6,6-trifluoro-5-hydroxy-5-phenylhexan-3-one.
What is the SMILES notation for 6,6,6-trifluoro-5-hydroxy-5-phenylhexan-3-one?
The canonical SMILES for 6,6,6-trifluoro-5-hydroxy-5-phenylhexan-3-one is CCC(=O)CC(O)(c1ccccc1)C(F)(F)F.
What is the InChIKey of 6,6,6-trifluoro-5-hydroxy-5-phenylhexan-3-one?
The InChIKey is QCVZPLFWQXHAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2/c1-2-10(16)8-11(17,12(13,14)15)9-6-4-3-5-7-9/h3-7,17H,2,8H2,1H3.
What are the key properties of 6,6,6-trifluoro-5-hydroxy-5-phenylhexan-3-one?
6,6,6-trifluoro-5-hydroxy-5-phenylhexan-3-one has a molecular weight of 246.23 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluoro-5-hydroxy-5-phenylhexan-3-one is sourced from PubChem (CID 2851817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).