7,7,7-trifluoro-6-hydroxy-2-methyl-6-phenylhept-2-en-4-one

C14H15F3O2 — CID 2832879

IUPAC7,7,7-trifluoro-6-hydroxy-2-methyl-6-phenylhept-2-en-4-one
SMILESCC(C)=CC(=O)CC(O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C14H15F3O2/c1-10(2)8-12(18)9-13(19,14(15,16)17)11-6-4-3-5-7-11/h3-8,19H,9H2,1-2H3
InChIKeyBOMIGRXHKGXZQY-UHFFFAOYSA-N
MW272.27 g/mol
LogP3.36
Rot. Bonds4

About 7,7,7-trifluoro-6-hydroxy-2-methyl-6-phenylhept-2-en-4-one

7,7,7-trifluoro-6-hydroxy-2-methyl-6-phenylhept-2-en-4-one (PubChem CID 2832879) has the molecular formula C14H15F3O2 and a molecular weight of 272.27 g/mol. Its IUPAC name is 7,7,7-trifluoro-6-hydroxy-2-methyl-6-phenylhept-2-en-4-one.

Molecular Properties

Compound Name7,7,7-trifluoro-6-hydroxy-2-methyl-6-phenylhept-2-en-4-one
PubChem CID2832879
Molecular FormulaC14H15F3O2
Molecular Weight272.27 g/mol
Exact Mass272.10
IUPAC Name7,7,7-trifluoro-6-hydroxy-2-methyl-6-phenylhept-2-en-4-one
SMILESCC(C)=CC(=O)CC(O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C14H15F3O2/c1-10(2)8-12(18)9-13(19,14(15,16)17)11-6-4-3-5-7-11/h3-8,19H,9H2,1-2H3
InChIKeyBOMIGRXHKGXZQY-UHFFFAOYSA-N
XLogP3.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,7,7-trifluoro-6-hydroxy-2-methyl-6-phenylhept-2-en-4-one?
The IUPAC name of 7,7,7-trifluoro-6-hydroxy-2-methyl-6-phenylhept-2-en-4-one (CID 2832879) is 7,7,7-trifluoro-6-hydroxy-2-methyl-6-phenylhept-2-en-4-one.
What is the SMILES notation for 7,7,7-trifluoro-6-hydroxy-2-methyl-6-phenylhept-2-en-4-one?
The canonical SMILES for 7,7,7-trifluoro-6-hydroxy-2-methyl-6-phenylhept-2-en-4-one is CC(C)=CC(=O)CC(O)(c1ccccc1)C(F)(F)F.
What is the InChIKey of 7,7,7-trifluoro-6-hydroxy-2-methyl-6-phenylhept-2-en-4-one?
The InChIKey is BOMIGRXHKGXZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O2/c1-10(2)8-12(18)9-13(19,14(15,16)17)11-6-4-3-5-7-11/h3-8,19H,9H2,1-2H3.
What are the key properties of 7,7,7-trifluoro-6-hydroxy-2-methyl-6-phenylhept-2-en-4-one?
7,7,7-trifluoro-6-hydroxy-2-methyl-6-phenylhept-2-en-4-one has a molecular weight of 272.27 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,7-trifluoro-6-hydroxy-2-methyl-6-phenylhept-2-en-4-one is sourced from PubChem (CID 2832879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).