6,6,6-trifluoro-5-hydroxy-2,2-dimethyl-5-phenylhexan-3-one

C14H17F3O2 — CID 2832869

IUPAC6,6,6-trifluoro-5-hydroxy-2,2-dimethyl-5-phenylhexan-3-one
SMILESCC(C)(C)C(=O)CC(O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C14H17F3O2/c1-12(2,3)11(18)9-13(19,14(15,16)17)10-7-5-4-6-8-10/h4-8,19H,9H2,1-3H3
InChIKeySOAPATQWIPYRSS-UHFFFAOYSA-N
MW274.28 g/mol
LogP3.44
Rot. Bonds3

About 6,6,6-trifluoro-5-hydroxy-2,2-dimethyl-5-phenylhexan-3-one

6,6,6-trifluoro-5-hydroxy-2,2-dimethyl-5-phenylhexan-3-one (PubChem CID 2832869) has the molecular formula C14H17F3O2 and a molecular weight of 274.28 g/mol. Its IUPAC name is 6,6,6-trifluoro-5-hydroxy-2,2-dimethyl-5-phenylhexan-3-one.

Molecular Properties

Compound Name6,6,6-trifluoro-5-hydroxy-2,2-dimethyl-5-phenylhexan-3-one
PubChem CID2832869
Molecular FormulaC14H17F3O2
Molecular Weight274.28 g/mol
Exact Mass274.12
IUPAC Name6,6,6-trifluoro-5-hydroxy-2,2-dimethyl-5-phenylhexan-3-one
SMILESCC(C)(C)C(=O)CC(O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C14H17F3O2/c1-12(2,3)11(18)9-13(19,14(15,16)17)10-7-5-4-6-8-10/h4-8,19H,9H2,1-3H3
InChIKeySOAPATQWIPYRSS-UHFFFAOYSA-N
XLogP3.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 53.44
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-2,2-dimethyl-5-phenylhexan-3-one?
The IUPAC name of 6,6,6-trifluoro-5-hydroxy-2,2-dimethyl-5-phenylhexan-3-one (CID 2832869) is 6,6,6-trifluoro-5-hydroxy-2,2-dimethyl-5-phenylhexan-3-one.
What is the SMILES notation for 6,6,6-trifluoro-5-hydroxy-2,2-dimethyl-5-phenylhexan-3-one?
The canonical SMILES for 6,6,6-trifluoro-5-hydroxy-2,2-dimethyl-5-phenylhexan-3-one is CC(C)(C)C(=O)CC(O)(c1ccccc1)C(F)(F)F.
What is the InChIKey of 6,6,6-trifluoro-5-hydroxy-2,2-dimethyl-5-phenylhexan-3-one?
The InChIKey is SOAPATQWIPYRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O2/c1-12(2,3)11(18)9-13(19,14(15,16)17)10-7-5-4-6-8-10/h4-8,19H,9H2,1-3H3.
What are the key properties of 6,6,6-trifluoro-5-hydroxy-2,2-dimethyl-5-phenylhexan-3-one?
6,6,6-trifluoro-5-hydroxy-2,2-dimethyl-5-phenylhexan-3-one has a molecular weight of 274.28 g/mol, XLogP of 3.44, 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-5-hydroxy-2,2-dimethyl-5-phenylhexan-3-one is sourced from PubChem (CID 2832869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).