(E)-1,1,1-trifluoro-5-hydroxy-7-phenylhept-3-en-2-one

C13H13F3O2 — CID 10015355

IUPAC(E)-1,1,1-trifluoro-5-hydroxy-7-phenylhept-3-en-2-one
SMILESO=C(/C=C/C(O)CCc1ccccc1)C(F)(F)F
InChIInChI=1S/C13H13F3O2/c14-13(15,16)12(18)9-8-11(17)7-6-10-4-2-1-3-5-10/h1-5,8-9,11,17H,6-7H2/b9-8+
InChIKeyJTUXAQNSAYYMHO-CMDGGOBGSA-N
MW258.24 g/mol
LogP2.67
Rot. Bonds5

About (E)-1,1,1-trifluoro-5-hydroxy-7-phenylhept-3-en-2-one

(E)-1,1,1-trifluoro-5-hydroxy-7-phenylhept-3-en-2-one (PubChem CID 10015355) has the molecular formula C13H13F3O2 and a molecular weight of 258.24 g/mol. Its IUPAC name is (E)-1,1,1-trifluoro-5-hydroxy-7-phenylhept-3-en-2-one.

Molecular Properties

Compound Name(E)-1,1,1-trifluoro-5-hydroxy-7-phenylhept-3-en-2-one
PubChem CID10015355
Molecular FormulaC13H13F3O2
Molecular Weight258.24 g/mol
Exact Mass258.09
IUPAC Name(E)-1,1,1-trifluoro-5-hydroxy-7-phenylhept-3-en-2-one
SMILESO=C(/C=C/C(O)CCc1ccccc1)C(F)(F)F
InChIInChI=1S/C13H13F3O2/c14-13(15,16)12(18)9-8-11(17)7-6-10-4-2-1-3-5-10/h1-5,8-9,11,17H,6-7H2/b9-8+
InChIKeyJTUXAQNSAYYMHO-CMDGGOBGSA-N
XLogP2.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 52.67
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,3R)-1-phenylhex-4-en-3-ol
CID 129363881
1,1,1-trifluoro-4-(2-phenylethylamino)but-3-en-2-one
CID 3572960
(E)-1-cyclopentyl-5-phenylpent-1-en-3-ol
CID 10263265
(E)-1,1,1-trifluoro-4-phenylmethoxybut-3-en-2-one
CID 11053414
(3S,4E,6E)-1,7-diphenylhepta-4,6-dien-3-ol
CID 5324474
(Z)-4-(benzylamino)-1,1,1-trifluorobut-3-en-2-one
CID 14691051
2-[(Z)-3-hydroxy-5-phenylpent-1-enyl]phenol
CID 11097132
2,2,2-trifluoro-N-(4-phenylbutan-2-yl)acetamide
CID 4564814
1,1,1-trifluoro-5-phenylpentan-3-ol
CID 61392717
4-methyl-6-phenylhex-2-enoic acid
CID 70467961
(3R)-4,4-difluoro-1-phenylhex-5-en-3-ol
CID 102308052
(3S)-4,4-difluoro-1-phenylhex-5-en-3-ol
CID 102308053

Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1-trifluoro-5-hydroxy-7-phenylhept-3-en-2-one?
The IUPAC name of (E)-1,1,1-trifluoro-5-hydroxy-7-phenylhept-3-en-2-one (CID 10015355) is (E)-1,1,1-trifluoro-5-hydroxy-7-phenylhept-3-en-2-one.
What is the SMILES notation for (E)-1,1,1-trifluoro-5-hydroxy-7-phenylhept-3-en-2-one?
The canonical SMILES for (E)-1,1,1-trifluoro-5-hydroxy-7-phenylhept-3-en-2-one is O=C(/C=C/C(O)CCc1ccccc1)C(F)(F)F.
What is the InChIKey of (E)-1,1,1-trifluoro-5-hydroxy-7-phenylhept-3-en-2-one?
The InChIKey is JTUXAQNSAYYMHO-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H13F3O2/c14-13(15,16)12(18)9-8-11(17)7-6-10-4-2-1-3-5-10/h1-5,8-9,11,17H,6-7H2/b9-8+.
What are the key properties of (E)-1,1,1-trifluoro-5-hydroxy-7-phenylhept-3-en-2-one?
(E)-1,1,1-trifluoro-5-hydroxy-7-phenylhept-3-en-2-one has a molecular weight of 258.24 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1-trifluoro-5-hydroxy-7-phenylhept-3-en-2-one is sourced from PubChem (CID 10015355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).