(E)-6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-N-[(E)-propylideneamino]pyridazin-3-imine;1-methyl-4-(trifluoromethyl)benzene

C28H25Cl2F3N4 — CID 143379996

IUPAC(E)-6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-N-[(E)-propylideneamino]pyridazin-3-imine;1-methyl-4-(trifluoromethyl)benzene
SMILESCC/C=N/N=c1/cc(-c2ccc(Cl)cc2)c(-c2ccccc2Cl)nn1C.Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H18Cl2N4.C8H7F3/c1-3-12-23-24-19-13-17(14-8-10-15(21)11-9-14)20(25-26(19)2)16-6-4-5-7-18(16)22;1-6-2-4-7(5-3-6)8(9,10)11/h4-13H,3H2,1-2H3;2-5H,1H3/b23-12+,24-19-;
InChIKeyPPRPKPUCLCEZQF-XVCUSCPSSA-N
MW545.44 g/mol
LogP8.37
Rot. Bonds4

About (E)-6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-N-[(E)-propylideneamino]pyridazin-3-imine;1-methyl-4-(trifluoromethyl)benzene

(E)-6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-N-[(E)-propylideneamino]pyridazin-3-imine;1-methyl-4-(trifluoromethyl)benzene (PubChem CID 143379996) has the molecular formula C28H25Cl2F3N4 and a molecular weight of 545.44 g/mol. Its IUPAC name is (E)-6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-N-[(E)-propylideneamino]pyridazin-3-imine;1-methyl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name(E)-6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-N-[(E)-propylideneamino]pyridazin-3-imine;1-methyl-4-(trifluoromethyl)benzene
PubChem CID143379996
Molecular FormulaC28H25Cl2F3N4
Molecular Weight545.44 g/mol
Exact Mass544.14
IUPAC Name(E)-6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-N-[(E)-propylideneamino]pyridazin-3-imine;1-methyl-4-(trifluoromethyl)benzene
SMILESCC/C=N/N=c1/cc(-c2ccc(Cl)cc2)c(-c2ccccc2Cl)nn1C.Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H18Cl2N4.C8H7F3/c1-3-12-23-24-19-13-17(14-8-10-15(21)11-9-14)20(25-26(19)2)16-6-4-5-7-18(16)22;1-6-2-4-7(5-3-6)8(9,10)11/h4-13H,3H2,1-2H3;2-5H,1H3/b23-12+,24-19-;
InChIKeyPPRPKPUCLCEZQF-XVCUSCPSSA-N
XLogP8.37
TPSA42.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.44
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chlorophenyl)-5-methyl-2-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-1H-imidazole
CID 146049709
1-chloro-2-(4-methylphenyl)-4-(trifluoromethyl)benzene
CID 162568601
3-chloro-6-(4-methylphenyl)-12-[4-(trifluoromethyl)phenyl]chrysene
CID 58501237
ethyl 5-(2-chlorophenyl)-2-[methyl(methylsulfonyl)amino]-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 151127201
1,4-dimethyl-2-[2-[4-(trifluoromethyl)phenyl]phenyl]benzene
CID 139967906
[3-[6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,1-difluoro-2-methylpropyl]phosphane;ethane
CID 143380078
5-ethyl-1,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pyrazole
CID 70791508
2-[5-chloro-2-(4-chlorophenyl)phenyl]acetic acid;2-[5-chloro-2-(4-fluorophenyl)phenyl]acetic acid;2-[5-chloro-2-(4-methylphenyl)phenyl]acetic acid;2-[5-chloro-2-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 159169161
3-(2-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]thiophene
CID 102358532
chloromethane;1-chloro-4-(trifluoromethyl)benzene
CID 162019017
2-(2-chlorophenyl)-N-methyl-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 150529982
2,4-dichloro-1-[4-(trifluoromethyl)phenyl]benzene
CID 54501466

Frequently Asked Questions

What is the IUPAC name of (E)-6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-N-[(E)-propylideneamino]pyridazin-3-imine;1-methyl-4-(trifluoromethyl)benzene?
The IUPAC name of (E)-6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-N-[(E)-propylideneamino]pyridazin-3-imine;1-methyl-4-(trifluoromethyl)benzene (CID 143379996) is (E)-6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-N-[(E)-propylideneamino]pyridazin-3-imine;1-methyl-4-(trifluoromethyl)benzene.
What is the SMILES notation for (E)-6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-N-[(E)-propylideneamino]pyridazin-3-imine;1-methyl-4-(trifluoromethyl)benzene?
The canonical SMILES for (E)-6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-N-[(E)-propylideneamino]pyridazin-3-imine;1-methyl-4-(trifluoromethyl)benzene is CC/C=N/N=c1/cc(-c2ccc(Cl)cc2)c(-c2ccccc2Cl)nn1C.Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-N-[(E)-propylideneamino]pyridazin-3-imine;1-methyl-4-(trifluoromethyl)benzene?
The InChIKey is PPRPKPUCLCEZQF-XVCUSCPSSA-N. The full InChI is InChI=1S/C20H18Cl2N4.C8H7F3/c1-3-12-23-24-19-13-17(14-8-10-15(21)11-9-14)20(25-26(19)2)16-6-4-5-7-18(16)22;1-6-2-4-7(5-3-6)8(9,10)11/h4-13H,3H2,1-2H3;2-5H,1H3/b23-12+,24-19-;.
What are the key properties of (E)-6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-N-[(E)-propylideneamino]pyridazin-3-imine;1-methyl-4-(trifluoromethyl)benzene?
(E)-6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-N-[(E)-propylideneamino]pyridazin-3-imine;1-methyl-4-(trifluoromethyl)benzene has a molecular weight of 545.44 g/mol, XLogP of 8.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-N-[(E)-propylideneamino]pyridazin-3-imine;1-methyl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 143379996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).