(Z)-8-chloro-1,1,1-trifluoro-4-(4-methylphenyl)sulfanyl-N-phenyloct-3-en-2-imine

C21H21ClF3NS — CID 102042717

IUPAC(Z)-8-chloro-1,1,1-trifluoro-4-(4-methylphenyl)sulfanyl-N-phenyloct-3-en-2-imine
SMILESCc1ccc(S/C(=C\C(=N\c2ccccc2)C(F)(F)F)CCCCCl)cc1
InChIInChI=1S/C21H21ClF3NS/c1-16-10-12-18(13-11-16)27-19(9-5-6-14-22)15-20(21(23,24)25)26-17-7-3-2-4-8-17/h2-4,7-8,10-13,15H,5-6,9,14H2,1H3/b19-15-,26-20-
InChIKeyDVFANHNYZYKHEF-ILWHNECUSA-N
MW411.92 g/mol
LogP7.72
Rot. Bonds8

About (Z)-8-chloro-1,1,1-trifluoro-4-(4-methylphenyl)sulfanyl-N-phenyloct-3-en-2-imine

(Z)-8-chloro-1,1,1-trifluoro-4-(4-methylphenyl)sulfanyl-N-phenyloct-3-en-2-imine (PubChem CID 102042717) has the molecular formula C21H21ClF3NS and a molecular weight of 411.92 g/mol. Its IUPAC name is (Z)-8-chloro-1,1,1-trifluoro-4-(4-methylphenyl)sulfanyl-N-phenyloct-3-en-2-imine.

Molecular Properties

Compound Name(Z)-8-chloro-1,1,1-trifluoro-4-(4-methylphenyl)sulfanyl-N-phenyloct-3-en-2-imine
PubChem CID102042717
Molecular FormulaC21H21ClF3NS
Molecular Weight411.92 g/mol
Exact Mass411.10
IUPAC Name(Z)-8-chloro-1,1,1-trifluoro-4-(4-methylphenyl)sulfanyl-N-phenyloct-3-en-2-imine
SMILESCc1ccc(S/C(=C\C(=N\c2ccccc2)C(F)(F)F)CCCCCl)cc1
InChIInChI=1S/C21H21ClF3NS/c1-16-10-12-18(13-11-16)27-19(9-5-6-14-22)15-20(21(23,24)25)26-17-7-3-2-4-8-17/h2-4,7-8,10-13,15H,5-6,9,14H2,1H3/b19-15-,26-20-
InChIKeyDVFANHNYZYKHEF-ILWHNECUSA-N
XLogP7.72
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.92
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

phenyl (E)-4,4,4-trifluoro-N-(4-methylphenyl)-3-phenylsulfanylbut-2-enimidothioate
CID 59498250
phenyl (Z)-4,4,4-trifluoro-N-(2-methylphenyl)-3-phenylsulfanylbut-2-enimidothioate
CID 67543846
phenyl 4,4,4-trifluoro-N-(2-methylphenyl)-3-phenylsulfanylbut-2-enimidothioate
CID 67543849
N-(4-chlorophenyl)-3-(4-methylphenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine
CID 68861583
phenyl 4,4,4-trifluoro-N-(4-methylphenyl)-3-phenylsulfanylbut-2-enimidothioate
CID 70790049
4,4,4-trifluorobutyl N-(4-methylphenyl)-3-phenylsulfanylprop-2-enimidothioate
CID 140096972
4-chlorobutyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate
CID 140096991
[4-(trifluoromethyl)phenyl] N-phenyl-3-phenylsulfanylprop-2-enimidothioate
CID 140521472
cyclohexylmethyl N-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate
CID 140521514
benzyl N-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate
CID 140521567
2-methylpropyl N-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate
CID 140521596
3,3-dimethyl-N-(4-methylphenyl)-2-phenylsulfanylbutanimidoyl chloride
CID 134873297

Frequently Asked Questions

What is the IUPAC name of (Z)-8-chloro-1,1,1-trifluoro-4-(4-methylphenyl)sulfanyl-N-phenyloct-3-en-2-imine?
The IUPAC name of (Z)-8-chloro-1,1,1-trifluoro-4-(4-methylphenyl)sulfanyl-N-phenyloct-3-en-2-imine (CID 102042717) is (Z)-8-chloro-1,1,1-trifluoro-4-(4-methylphenyl)sulfanyl-N-phenyloct-3-en-2-imine.
What is the SMILES notation for (Z)-8-chloro-1,1,1-trifluoro-4-(4-methylphenyl)sulfanyl-N-phenyloct-3-en-2-imine?
The canonical SMILES for (Z)-8-chloro-1,1,1-trifluoro-4-(4-methylphenyl)sulfanyl-N-phenyloct-3-en-2-imine is Cc1ccc(S/C(=C\C(=N\c2ccccc2)C(F)(F)F)CCCCCl)cc1.
What is the InChIKey of (Z)-8-chloro-1,1,1-trifluoro-4-(4-methylphenyl)sulfanyl-N-phenyloct-3-en-2-imine?
The InChIKey is DVFANHNYZYKHEF-ILWHNECUSA-N. The full InChI is InChI=1S/C21H21ClF3NS/c1-16-10-12-18(13-11-16)27-19(9-5-6-14-22)15-20(21(23,24)25)26-17-7-3-2-4-8-17/h2-4,7-8,10-13,15H,5-6,9,14H2,1H3/b19-15-,26-20-.
What are the key properties of (Z)-8-chloro-1,1,1-trifluoro-4-(4-methylphenyl)sulfanyl-N-phenyloct-3-en-2-imine?
(Z)-8-chloro-1,1,1-trifluoro-4-(4-methylphenyl)sulfanyl-N-phenyloct-3-en-2-imine has a molecular weight of 411.92 g/mol, XLogP of 7.72, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-8-chloro-1,1,1-trifluoro-4-(4-methylphenyl)sulfanyl-N-phenyloct-3-en-2-imine is sourced from PubChem (CID 102042717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).