(E)-6,6,6-trifluoro-5-hydroxy-1-phenylhex-1-en-3-one

C12H11F3O2 — CID 15255295

IUPAC(E)-6,6,6-trifluoro-5-hydroxy-1-phenylhex-1-en-3-one
SMILESO=C(/C=C/c1ccccc1)CC(O)C(F)(F)F
InChIInChI=1S/C12H11F3O2/c13-12(14,15)11(17)8-10(16)7-6-9-4-2-1-3-5-9/h1-7,11,17H,8H2/b7-6+
InChIKeyVFBBNTQRYMVZPO-VOTSOKGWSA-N
MW244.21 g/mol
LogP2.58
Rot. Bonds4

About (E)-6,6,6-trifluoro-5-hydroxy-1-phenylhex-1-en-3-one

(E)-6,6,6-trifluoro-5-hydroxy-1-phenylhex-1-en-3-one (PubChem CID 15255295) has the molecular formula C12H11F3O2 and a molecular weight of 244.21 g/mol. Its IUPAC name is (E)-6,6,6-trifluoro-5-hydroxy-1-phenylhex-1-en-3-one.

Molecular Properties

Compound Name(E)-6,6,6-trifluoro-5-hydroxy-1-phenylhex-1-en-3-one
PubChem CID15255295
Molecular FormulaC12H11F3O2
Molecular Weight244.21 g/mol
Exact Mass244.07
IUPAC Name(E)-6,6,6-trifluoro-5-hydroxy-1-phenylhex-1-en-3-one
SMILESO=C(/C=C/c1ccccc1)CC(O)C(F)(F)F
InChIInChI=1S/C12H11F3O2/c13-12(14,15)11(17)8-10(16)7-6-9-4-2-1-3-5-9/h1-7,11,17H,8H2/b7-6+
InChIKeyVFBBNTQRYMVZPO-VOTSOKGWSA-N
XLogP2.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 52.58
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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Related Compounds

(Z)-5-methyl-1-phenylhex-1-en-3-one
CID 92529574
methyl (E)-2-hydroxy-4-oxo-6-phenylhex-5-enoate
CID 11107258
ethyl (E,2S)-2-hydroxy-4-oxo-6-phenylhex-5-enoate
CID 56851553
(Z)-6,6-dimethyl-1,5-diphenylhept-1-en-3-one
CID 54602474
(E)-5-hydroxy-1-phenylnon-1-en-3-one
CID 11264760
(E)-2,4-dioxo-6-phenylhex-5-enal
CID 144721272
2,4-dioxo-6-phenylhex-5-enoic acid
CID 54380615
6,6-dimethyl-1-phenylhept-1-ene-3,5-dione
CID 54280187
1,5-diphenyloct-1-ene-3,6-dione
CID 71384497
(E)-5-(4-methylphenyl)-1-phenylhex-1-en-3-one
CID 6073038
3-phenyl-N-(2,2,2-trifluoroacetyl)prop-2-enamide
CID 57300906
(Z)-3-phenylprop-2-enoic acid
CID 5372954

Frequently Asked Questions

What is the IUPAC name of (E)-6,6,6-trifluoro-5-hydroxy-1-phenylhex-1-en-3-one?
The IUPAC name of (E)-6,6,6-trifluoro-5-hydroxy-1-phenylhex-1-en-3-one (CID 15255295) is (E)-6,6,6-trifluoro-5-hydroxy-1-phenylhex-1-en-3-one.
What is the SMILES notation for (E)-6,6,6-trifluoro-5-hydroxy-1-phenylhex-1-en-3-one?
The canonical SMILES for (E)-6,6,6-trifluoro-5-hydroxy-1-phenylhex-1-en-3-one is O=C(/C=C/c1ccccc1)CC(O)C(F)(F)F.
What is the InChIKey of (E)-6,6,6-trifluoro-5-hydroxy-1-phenylhex-1-en-3-one?
The InChIKey is VFBBNTQRYMVZPO-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H11F3O2/c13-12(14,15)11(17)8-10(16)7-6-9-4-2-1-3-5-9/h1-7,11,17H,8H2/b7-6+.
What are the key properties of (E)-6,6,6-trifluoro-5-hydroxy-1-phenylhex-1-en-3-one?
(E)-6,6,6-trifluoro-5-hydroxy-1-phenylhex-1-en-3-one has a molecular weight of 244.21 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6,6,6-trifluoro-5-hydroxy-1-phenylhex-1-en-3-one is sourced from PubChem (CID 15255295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).