(E)-3,4-bis[[4-(trifluoromethyl)phenyl]selanyl]but-3-en-2-ol

C18H14F6OSe2 — CID 134931874

IUPAC(E)-3,4-bis[[4-(trifluoromethyl)phenyl]selanyl]but-3-en-2-ol
SMILESCC(O)/C(=C\[Se]c1ccc(C(F)(F)F)cc1)[Se]c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H14F6OSe2/c1-11(25)16(27-15-8-4-13(5-9-15)18(22,23)24)10-26-14-6-2-12(3-7-14)17(19,20)21/h2-11,25H,1H3/b16-10+
InChIKeyAZSXHYGZJJAICQ-MHWRWJLKSA-N
MW518.22 g/mol
LogP3.31
Rot. Bonds5

About (E)-3,4-bis[[4-(trifluoromethyl)phenyl]selanyl]but-3-en-2-ol

(E)-3,4-bis[[4-(trifluoromethyl)phenyl]selanyl]but-3-en-2-ol (PubChem CID 134931874) has the molecular formula C18H14F6OSe2 and a molecular weight of 518.22 g/mol. Its IUPAC name is (E)-3,4-bis[[4-(trifluoromethyl)phenyl]selanyl]but-3-en-2-ol.

Molecular Properties

Compound Name(E)-3,4-bis[[4-(trifluoromethyl)phenyl]selanyl]but-3-en-2-ol
PubChem CID134931874
Molecular FormulaC18H14F6OSe2
Molecular Weight518.22 g/mol
Exact Mass519.93
IUPAC Name(E)-3,4-bis[[4-(trifluoromethyl)phenyl]selanyl]but-3-en-2-ol
SMILESCC(O)/C(=C\[Se]c1ccc(C(F)(F)F)cc1)[Se]c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H14F6OSe2/c1-11(25)16(27-15-8-4-13(5-9-15)18(22,23)24)10-26-14-6-2-12(3-7-14)17(19,20)21/h2-11,25H,1H3/b16-10+
InChIKeyAZSXHYGZJJAICQ-MHWRWJLKSA-N
XLogP3.31
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.22
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-1,1,1-trifluoro-4-phenylbut-3-en-2-ol
CID 10176582
4-Methyl-1-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ol
CID 49859307
(E)-4-(4-fluorophenyl)but-3-en-2-ol
CID 12045294
(e)-1-(2,4-Difluorophenyl)-3-hydroxy-5-phenyl-4-penten-1-yne
CID 102383487
1-Fluoro-4-phenylbut-3-en-2-ol
CID 58581811
(E)-1,1,1-trifluoro-4-(2-fluorophenyl)but-3-en-2-ol
CID 155931170
(1E,4E)-1,5-diphenyl-1,4-pentadien-3-ol
CID 12544085
(1E)-4-methyl-1-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ol
CID 16759382
(2R)-1,1,1-trifluoro-4-phenylbut-3-en-2-ol
CID 12755331
1,1-Difluoro-4-phenyl-3-butene-2-ol
CID 10954195
(Z)-1,1,1-trifluoro-4-phenyl-3-butene-2-ol
CID 12755329
1-Phenyl-6,6,6-trifluoro-1-hexene-4-yne-3-ol
CID 10013916

Frequently Asked Questions

What is the IUPAC name of (E)-3,4-bis[[4-(trifluoromethyl)phenyl]selanyl]but-3-en-2-ol?
The IUPAC name of (E)-3,4-bis[[4-(trifluoromethyl)phenyl]selanyl]but-3-en-2-ol (CID 134931874) is (E)-3,4-bis[[4-(trifluoromethyl)phenyl]selanyl]but-3-en-2-ol.
What is the SMILES notation for (E)-3,4-bis[[4-(trifluoromethyl)phenyl]selanyl]but-3-en-2-ol?
The canonical SMILES for (E)-3,4-bis[[4-(trifluoromethyl)phenyl]selanyl]but-3-en-2-ol is CC(O)/C(=C\[Se]c1ccc(C(F)(F)F)cc1)[Se]c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-3,4-bis[[4-(trifluoromethyl)phenyl]selanyl]but-3-en-2-ol?
The InChIKey is AZSXHYGZJJAICQ-MHWRWJLKSA-N. The full InChI is InChI=1S/C18H14F6OSe2/c1-11(25)16(27-15-8-4-13(5-9-15)18(22,23)24)10-26-14-6-2-12(3-7-14)17(19,20)21/h2-11,25H,1H3/b16-10+.
What are the key properties of (E)-3,4-bis[[4-(trifluoromethyl)phenyl]selanyl]but-3-en-2-ol?
(E)-3,4-bis[[4-(trifluoromethyl)phenyl]selanyl]but-3-en-2-ol has a molecular weight of 518.22 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3,4-bis[[4-(trifluoromethyl)phenyl]selanyl]but-3-en-2-ol is sourced from PubChem (CID 134931874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).