1-phenyl-N-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]methanimine;3-phenyl-6-(trifluoromethyl)benzimidazol-4-amine

C35H24F6N6 — CID 161182976

IUPAC1-phenyl-N-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]methanimine;3-phenyl-6-(trifluoromethyl)benzimidazol-4-amine
SMILESFC(F)(F)c1cc(/N=C/c2ccccc2)c2c(c1)ncn2-c1ccccc1.Nc1cc(C(F)(F)F)cc2ncn(-c3ccccc3)c12
InChIInChI=1S/C21H14F3N3.C14H10F3N3/c22-21(23,24)16-11-18(25-13-15-7-3-1-4-8-15)20-19(12-16)26-14-27(20)17-9-5-2-6-10-17;15-14(16,17)9-6-11(18)13-12(7-9)19-8-20(13)10-4-2-1-3-5-10/h1-14H;1-8H,18H2/b25-13+;
InChIKeyUSSHCZRGSNWMKH-FEIRLWDVSA-N
MW642.61 g/mol
LogP9.42
Rot. Bonds4

About 1-phenyl-N-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]methanimine;3-phenyl-6-(trifluoromethyl)benzimidazol-4-amine

1-phenyl-N-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]methanimine;3-phenyl-6-(trifluoromethyl)benzimidazol-4-amine (PubChem CID 161182976) has the molecular formula C35H24F6N6 and a molecular weight of 642.61 g/mol. Its IUPAC name is 1-phenyl-N-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]methanimine;3-phenyl-6-(trifluoromethyl)benzimidazol-4-amine.

Molecular Properties

Compound Name1-phenyl-N-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]methanimine;3-phenyl-6-(trifluoromethyl)benzimidazol-4-amine
PubChem CID161182976
Molecular FormulaC35H24F6N6
Molecular Weight642.61 g/mol
Exact Mass642.20
IUPAC Name1-phenyl-N-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]methanimine;3-phenyl-6-(trifluoromethyl)benzimidazol-4-amine
SMILESFC(F)(F)c1cc(/N=C/c2ccccc2)c2c(c1)ncn2-c1ccccc1.Nc1cc(C(F)(F)F)cc2ncn(-c3ccccc3)c12
InChIInChI=1S/C21H14F3N3.C14H10F3N3/c22-21(23,24)16-11-18(25-13-15-7-3-1-4-8-15)20-19(12-16)26-14-27(20)17-9-5-2-6-10-17;15-14(16,17)9-6-11(18)13-12(7-9)19-8-20(13)10-4-2-1-3-5-10/h1-14H;1-8H,18H2/b25-13+;
InChIKeyUSSHCZRGSNWMKH-FEIRLWDVSA-N
XLogP9.42
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.61
LogP ≤ 59.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]methanimine;3-phenyl-6-(trifluoromethyl)benzimidazol-4-amine?
The IUPAC name of 1-phenyl-N-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]methanimine;3-phenyl-6-(trifluoromethyl)benzimidazol-4-amine (CID 161182976) is 1-phenyl-N-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]methanimine;3-phenyl-6-(trifluoromethyl)benzimidazol-4-amine.
What is the SMILES notation for 1-phenyl-N-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]methanimine;3-phenyl-6-(trifluoromethyl)benzimidazol-4-amine?
The canonical SMILES for 1-phenyl-N-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]methanimine;3-phenyl-6-(trifluoromethyl)benzimidazol-4-amine is FC(F)(F)c1cc(/N=C/c2ccccc2)c2c(c1)ncn2-c1ccccc1.Nc1cc(C(F)(F)F)cc2ncn(-c3ccccc3)c12.
What is the InChIKey of 1-phenyl-N-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]methanimine;3-phenyl-6-(trifluoromethyl)benzimidazol-4-amine?
The InChIKey is USSHCZRGSNWMKH-FEIRLWDVSA-N. The full InChI is InChI=1S/C21H14F3N3.C14H10F3N3/c22-21(23,24)16-11-18(25-13-15-7-3-1-4-8-15)20-19(12-16)26-14-27(20)17-9-5-2-6-10-17;15-14(16,17)9-6-11(18)13-12(7-9)19-8-20(13)10-4-2-1-3-5-10/h1-14H;1-8H,18H2/b25-13+;.
What are the key properties of 1-phenyl-N-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]methanimine;3-phenyl-6-(trifluoromethyl)benzimidazol-4-amine?
1-phenyl-N-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]methanimine;3-phenyl-6-(trifluoromethyl)benzimidazol-4-amine has a molecular weight of 642.61 g/mol, XLogP of 9.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-N-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]methanimine;3-phenyl-6-(trifluoromethyl)benzimidazol-4-amine is sourced from PubChem (CID 161182976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).