(E)-1,1,1-trifluoro-3-(methoxymethyl)-4-(4-methylphenyl)sulfanyl-N,4-diphenylbut-3-en-2-imine

C25H22F3NOS — CID 102042711

IUPAC(E)-1,1,1-trifluoro-3-(methoxymethyl)-4-(4-methylphenyl)sulfanyl-N,4-diphenylbut-3-en-2-imine
SMILESCOCC(/C(=N/c1ccccc1)C(F)(F)F)=C(/Sc1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C25H22F3NOS/c1-18-13-15-21(16-14-18)31-23(19-9-5-3-6-10-19)22(17-30-2)24(25(26,27)28)29-20-11-7-4-8-12-20/h3-16H,17H2,1-2H3/b23-22-,29-24-
InChIKeyLCJZQQXNXYKJDW-DICIPZHFSA-N
MW441.52 g/mol
LogP7.48
Rot. Bonds7

About (E)-1,1,1-trifluoro-3-(methoxymethyl)-4-(4-methylphenyl)sulfanyl-N,4-diphenylbut-3-en-2-imine

(E)-1,1,1-trifluoro-3-(methoxymethyl)-4-(4-methylphenyl)sulfanyl-N,4-diphenylbut-3-en-2-imine (PubChem CID 102042711) has the molecular formula C25H22F3NOS and a molecular weight of 441.52 g/mol. Its IUPAC name is (E)-1,1,1-trifluoro-3-(methoxymethyl)-4-(4-methylphenyl)sulfanyl-N,4-diphenylbut-3-en-2-imine.

Molecular Properties

Compound Name(E)-1,1,1-trifluoro-3-(methoxymethyl)-4-(4-methylphenyl)sulfanyl-N,4-diphenylbut-3-en-2-imine
PubChem CID102042711
Molecular FormulaC25H22F3NOS
Molecular Weight441.52 g/mol
Exact Mass441.14
IUPAC Name(E)-1,1,1-trifluoro-3-(methoxymethyl)-4-(4-methylphenyl)sulfanyl-N,4-diphenylbut-3-en-2-imine
SMILESCOCC(/C(=N/c1ccccc1)C(F)(F)F)=C(/Sc1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C25H22F3NOS/c1-18-13-15-21(16-14-18)31-23(19-9-5-3-6-10-19)22(17-30-2)24(25(26,27)28)29-20-11-7-4-8-12-20/h3-16H,17H2,1-2H3/b23-22-,29-24-
InChIKeyLCJZQQXNXYKJDW-DICIPZHFSA-N
XLogP7.48
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.52
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (E)-1,1,1-trifluoro-3-(methoxymethyl)-4-(4-methylphenyl)sulfanyl-N,4-diphenylbut-3-en-2-imine with MolForge

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Related Compounds

ethyl (2E)-4,4,4-trifluoro-2-[(4-methylphenyl)sulfanyl-phenylmethylidene]-3-phenyliminobutanoate
CID 139037792
ethyl N-(4-phenylphenyl)-3-[3-(trifluoromethyl)phenyl]sulfanylprop-2-enimidate
CID 68489612
(3E)-3-[(4-fluorophenyl)sulfanylmethylidene]-N-(4-methylphenyl)oxan-2-imine
CID 89910587
3-[(4-fluorophenyl)sulfanylmethylidene]-N-(4-methylphenyl)oxan-2-imine
CID 123810079
[(2E)-3,7-dimethylocta-2,6-dienyl] 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidate
CID 140521515
(Z)-2-Benzylidene-3-n-butoxy-2H-1,4-benzothiazine
CID 139050519
(Z)-6,6,6-trifluoro-2-methyl-3-(4-methylphenyl)sulfanyl-5-phenyliminohex-3-en-2-ol
CID 46932959
(Z)-1,1,1-trifluoro-4-(4-methylphenyl)sulfanyl-N-phenyl-3-propylhept-3-en-2-imine
CID 102042710
(Z)-1,1,1-trifluoro-4-(4-methylphenyl)sulfanyl-N,4-diphenylbut-3-en-2-imine
CID 102042712
(Z)-1,1,1-trifluoro-4-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-N-phenylbut-3-en-2-imine
CID 102042713
(Z)-1,1,1-trifluoro-4-(4-methylphenyl)sulfanyl-N-phenyl-4-[4-(trifluoromethyl)phenyl]but-3-en-2-imine
CID 102042714
(Z)-1,1,1-trifluoro-4-(4-methylphenyl)sulfanyl-N-phenyldec-3-en-2-imine
CID 102042715

Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1-trifluoro-3-(methoxymethyl)-4-(4-methylphenyl)sulfanyl-N,4-diphenylbut-3-en-2-imine?
The IUPAC name of (E)-1,1,1-trifluoro-3-(methoxymethyl)-4-(4-methylphenyl)sulfanyl-N,4-diphenylbut-3-en-2-imine (CID 102042711) is (E)-1,1,1-trifluoro-3-(methoxymethyl)-4-(4-methylphenyl)sulfanyl-N,4-diphenylbut-3-en-2-imine.
What is the SMILES notation for (E)-1,1,1-trifluoro-3-(methoxymethyl)-4-(4-methylphenyl)sulfanyl-N,4-diphenylbut-3-en-2-imine?
The canonical SMILES for (E)-1,1,1-trifluoro-3-(methoxymethyl)-4-(4-methylphenyl)sulfanyl-N,4-diphenylbut-3-en-2-imine is COCC(/C(=N/c1ccccc1)C(F)(F)F)=C(/Sc1ccc(C)cc1)c1ccccc1.
What is the InChIKey of (E)-1,1,1-trifluoro-3-(methoxymethyl)-4-(4-methylphenyl)sulfanyl-N,4-diphenylbut-3-en-2-imine?
The InChIKey is LCJZQQXNXYKJDW-DICIPZHFSA-N. The full InChI is InChI=1S/C25H22F3NOS/c1-18-13-15-21(16-14-18)31-23(19-9-5-3-6-10-19)22(17-30-2)24(25(26,27)28)29-20-11-7-4-8-12-20/h3-16H,17H2,1-2H3/b23-22-,29-24-.
What are the key properties of (E)-1,1,1-trifluoro-3-(methoxymethyl)-4-(4-methylphenyl)sulfanyl-N,4-diphenylbut-3-en-2-imine?
(E)-1,1,1-trifluoro-3-(methoxymethyl)-4-(4-methylphenyl)sulfanyl-N,4-diphenylbut-3-en-2-imine has a molecular weight of 441.52 g/mol, XLogP of 7.48, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1-trifluoro-3-(methoxymethyl)-4-(4-methylphenyl)sulfanyl-N,4-diphenylbut-3-en-2-imine is sourced from PubChem (CID 102042711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).