N-(4-fluorophenyl)-1-[5-(4-fluorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine

C18H12F5N3S — CID 1475932

IUPACN-(4-fluorophenyl)-1-[5-(4-fluorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine
SMILESCn1nc(C(F)(F)F)c(/C=N/c2ccc(F)cc2)c1Sc1ccc(F)cc1
InChIInChI=1S/C18H12F5N3S/c1-26-17(27-14-8-4-12(20)5-9-14)15(16(25-26)18(21,22)23)10-24-13-6-2-11(19)3-7-13/h2-10H,1H3/b24-10+
InChIKeyHXVYPVBRNKYIHH-YSURURNPSA-N
MW397.37 g/mol
LogP5.62
Rot. Bonds4

About N-(4-fluorophenyl)-1-[5-(4-fluorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine

N-(4-fluorophenyl)-1-[5-(4-fluorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine (PubChem CID 1475932) has the molecular formula C18H12F5N3S and a molecular weight of 397.37 g/mol. Its IUPAC name is N-(4-fluorophenyl)-1-[5-(4-fluorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine.

Molecular Properties

Compound NameN-(4-fluorophenyl)-1-[5-(4-fluorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine
PubChem CID1475932
Molecular FormulaC18H12F5N3S
Molecular Weight397.37 g/mol
Exact Mass397.07
IUPAC NameN-(4-fluorophenyl)-1-[5-(4-fluorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine
SMILESCn1nc(C(F)(F)F)c(/C=N/c2ccc(F)cc2)c1Sc1ccc(F)cc1
InChIInChI=1S/C18H12F5N3S/c1-26-17(27-14-8-4-12(20)5-9-14)15(16(25-26)18(21,22)23)10-24-13-6-2-11(19)3-7-13/h2-10H,1H3/b24-10+
InChIKeyHXVYPVBRNKYIHH-YSURURNPSA-N
XLogP5.62
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.37
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-1-[5-(4-fluorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine?
The IUPAC name of N-(4-fluorophenyl)-1-[5-(4-fluorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine (CID 1475932) is N-(4-fluorophenyl)-1-[5-(4-fluorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine.
What is the SMILES notation for N-(4-fluorophenyl)-1-[5-(4-fluorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine?
The canonical SMILES for N-(4-fluorophenyl)-1-[5-(4-fluorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine is Cn1nc(C(F)(F)F)c(/C=N/c2ccc(F)cc2)c1Sc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-1-[5-(4-fluorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine?
The InChIKey is HXVYPVBRNKYIHH-YSURURNPSA-N. The full InChI is InChI=1S/C18H12F5N3S/c1-26-17(27-14-8-4-12(20)5-9-14)15(16(25-26)18(21,22)23)10-24-13-6-2-11(19)3-7-13/h2-10H,1H3/b24-10+.
What are the key properties of N-(4-fluorophenyl)-1-[5-(4-fluorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine?
N-(4-fluorophenyl)-1-[5-(4-fluorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine has a molecular weight of 397.37 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-1-[5-(4-fluorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine is sourced from PubChem (CID 1475932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).