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

C19H16F6OSe2 — CID 134931988

IUPAC(Z)-2-methyl-3,4-bis[[4-(trifluoromethyl)phenyl]selanyl]but-3-en-2-ol
SMILESCC(C)(O)/C(=C/[Se]c1ccc(C(F)(F)F)cc1)[Se]c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H16F6OSe2/c1-17(2,26)16(28-15-9-5-13(6-10-15)19(23,24)25)11-27-14-7-3-12(4-8-14)18(20,21)22/h3-11,26H,1-2H3/b16-11-
InChIKeyOFMQXPVCLVKWDE-WJDWOHSUSA-N
MW532.24 g/mol
LogP3.70
Rot. Bonds5

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

(Z)-2-methyl-3,4-bis[[4-(trifluoromethyl)phenyl]selanyl]but-3-en-2-ol (PubChem CID 134931988) has the molecular formula C19H16F6OSe2 and a molecular weight of 532.24 g/mol. Its IUPAC name is (Z)-2-methyl-3,4-bis[[4-(trifluoromethyl)phenyl]selanyl]but-3-en-2-ol.

Molecular Properties

Compound Name(Z)-2-methyl-3,4-bis[[4-(trifluoromethyl)phenyl]selanyl]but-3-en-2-ol
PubChem CID134931988
Molecular FormulaC19H16F6OSe2
Molecular Weight532.24 g/mol
Exact Mass533.94
IUPAC Name(Z)-2-methyl-3,4-bis[[4-(trifluoromethyl)phenyl]selanyl]but-3-en-2-ol
SMILESCC(C)(O)/C(=C/[Se]c1ccc(C(F)(F)F)cc1)[Se]c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H16F6OSe2/c1-17(2,26)16(28-15-9-5-13(6-10-15)19(23,24)25)11-27-14-7-3-12(4-8-14)18(20,21)22/h3-11,26H,1-2H3/b16-11-
InChIKeyOFMQXPVCLVKWDE-WJDWOHSUSA-N
XLogP3.70
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.24
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-methyl-3,4-bis[[4-(trifluoromethyl)phenyl]selanyl]but-3-en-2-ol?
The IUPAC name of (Z)-2-methyl-3,4-bis[[4-(trifluoromethyl)phenyl]selanyl]but-3-en-2-ol (CID 134931988) is (Z)-2-methyl-3,4-bis[[4-(trifluoromethyl)phenyl]selanyl]but-3-en-2-ol.
What is the SMILES notation for (Z)-2-methyl-3,4-bis[[4-(trifluoromethyl)phenyl]selanyl]but-3-en-2-ol?
The canonical SMILES for (Z)-2-methyl-3,4-bis[[4-(trifluoromethyl)phenyl]selanyl]but-3-en-2-ol is CC(C)(O)/C(=C/[Se]c1ccc(C(F)(F)F)cc1)[Se]c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (Z)-2-methyl-3,4-bis[[4-(trifluoromethyl)phenyl]selanyl]but-3-en-2-ol?
The InChIKey is OFMQXPVCLVKWDE-WJDWOHSUSA-N. The full InChI is InChI=1S/C19H16F6OSe2/c1-17(2,26)16(28-15-9-5-13(6-10-15)19(23,24)25)11-27-14-7-3-12(4-8-14)18(20,21)22/h3-11,26H,1-2H3/b16-11-.
What are the key properties of (Z)-2-methyl-3,4-bis[[4-(trifluoromethyl)phenyl]selanyl]but-3-en-2-ol?
(Z)-2-methyl-3,4-bis[[4-(trifluoromethyl)phenyl]selanyl]but-3-en-2-ol has a molecular weight of 532.24 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methyl-3,4-bis[[4-(trifluoromethyl)phenyl]selanyl]but-3-en-2-ol is sourced from PubChem (CID 134931988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).