(E)-1,1,1-trifluoro-4-phenylbut-3-en-2-ol;(E)-1,1,1-trifluoro-4-phenylbut-3-en-2-one

C20H16F6O2 — CID 160920692

IUPAC(E)-1,1,1-trifluoro-4-phenylbut-3-en-2-ol;(E)-1,1,1-trifluoro-4-phenylbut-3-en-2-one
SMILESO=C(/C=C/c1ccccc1)C(F)(F)F.OC(/C=C/c1ccccc1)C(F)(F)F
InChIInChI=1S/C10H9F3O.C10H7F3O/c2*11-10(12,13)9(14)7-6-8-4-2-1-3-5-8/h1-7,9,14H;1-7H/b2*7-6+
InChIKeySRZHNCLLBWXQRU-YIKKBJQVSA-N
MW402.33 g/mol
LogP5.45
Rot. Bonds4

About (E)-1,1,1-trifluoro-4-phenylbut-3-en-2-ol;(E)-1,1,1-trifluoro-4-phenylbut-3-en-2-one

(E)-1,1,1-trifluoro-4-phenylbut-3-en-2-ol;(E)-1,1,1-trifluoro-4-phenylbut-3-en-2-one (PubChem CID 160920692) has the molecular formula C20H16F6O2 and a molecular weight of 402.33 g/mol. Its IUPAC name is (E)-1,1,1-trifluoro-4-phenylbut-3-en-2-ol;(E)-1,1,1-trifluoro-4-phenylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-1,1,1-trifluoro-4-phenylbut-3-en-2-ol;(E)-1,1,1-trifluoro-4-phenylbut-3-en-2-one
PubChem CID160920692
Molecular FormulaC20H16F6O2
Molecular Weight402.33 g/mol
Exact Mass402.11
IUPAC Name(E)-1,1,1-trifluoro-4-phenylbut-3-en-2-ol;(E)-1,1,1-trifluoro-4-phenylbut-3-en-2-one
SMILESO=C(/C=C/c1ccccc1)C(F)(F)F.OC(/C=C/c1ccccc1)C(F)(F)F
InChIInChI=1S/C10H9F3O.C10H7F3O/c2*11-10(12,13)9(14)7-6-8-4-2-1-3-5-8/h1-7,9,14H;1-7H/b2*7-6+
InChIKeySRZHNCLLBWXQRU-YIKKBJQVSA-N
XLogP5.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.33
LogP ≤ 55.45
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

(1E,4Z,6E)-5-hydroxy-1,7-diphenylhepta-1,4,6-trien-3-one
CID 6474898
(4Z,6E)-1,1,1,2,2-pentafluoro-5-hydroxy-7-phenylhepta-4,6-dien-3-one
CID 162655979
(1E,4Z,6E)-1,7-bis(4-fluorophenyl)-5-hydroxyhepta-1,4,6-trien-3-one
CID 53324897
(1E,4E)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one
CID 44590999
(1E,4E)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one
CID 44591000
(1E,4E)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one
CID 44591035
(1E,4E)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one
CID 44591120
(1E,4E)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one
CID 44591121
(1E,4E)-1-[3,5-bis(trifluoromethyl)phenyl]-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one
CID 44591449
(1E,4Z,6E)-5-hydroxy-4-methyl-1,7-diphenylhepta-1,4,6-trien-3-one
CID 58769125
(1E,4Z,6E)-1,7-bis(3,4-difluorophenyl)-5-hydroxyhepta-1,4,6-trien-3-one
CID 76317423
CID 139194601
CID 139194601

Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1-trifluoro-4-phenylbut-3-en-2-ol;(E)-1,1,1-trifluoro-4-phenylbut-3-en-2-one?
The IUPAC name of (E)-1,1,1-trifluoro-4-phenylbut-3-en-2-ol;(E)-1,1,1-trifluoro-4-phenylbut-3-en-2-one (CID 160920692) is (E)-1,1,1-trifluoro-4-phenylbut-3-en-2-ol;(E)-1,1,1-trifluoro-4-phenylbut-3-en-2-one.
What is the SMILES notation for (E)-1,1,1-trifluoro-4-phenylbut-3-en-2-ol;(E)-1,1,1-trifluoro-4-phenylbut-3-en-2-one?
The canonical SMILES for (E)-1,1,1-trifluoro-4-phenylbut-3-en-2-ol;(E)-1,1,1-trifluoro-4-phenylbut-3-en-2-one is O=C(/C=C/c1ccccc1)C(F)(F)F.OC(/C=C/c1ccccc1)C(F)(F)F.
What is the InChIKey of (E)-1,1,1-trifluoro-4-phenylbut-3-en-2-ol;(E)-1,1,1-trifluoro-4-phenylbut-3-en-2-one?
The InChIKey is SRZHNCLLBWXQRU-YIKKBJQVSA-N. The full InChI is InChI=1S/C10H9F3O.C10H7F3O/c2*11-10(12,13)9(14)7-6-8-4-2-1-3-5-8/h1-7,9,14H;1-7H/b2*7-6+.
What are the key properties of (E)-1,1,1-trifluoro-4-phenylbut-3-en-2-ol;(E)-1,1,1-trifluoro-4-phenylbut-3-en-2-one?
(E)-1,1,1-trifluoro-4-phenylbut-3-en-2-ol;(E)-1,1,1-trifluoro-4-phenylbut-3-en-2-one has a molecular weight of 402.33 g/mol, XLogP of 5.45, 4 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-4-phenylbut-3-en-2-ol;(E)-1,1,1-trifluoro-4-phenylbut-3-en-2-one is sourced from PubChem (CID 160920692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).