3-[3-[2-(trifluoromethyl)benzimidazol-1-yl]phenyl]aniline

C20H14F3N3 — CID 10132742

IUPAC3-[3-[2-(trifluoromethyl)benzimidazol-1-yl]phenyl]aniline
SMILESNc1cccc(-c2cccc(-n3c(C(F)(F)F)nc4ccccc43)c2)c1
InChIInChI=1S/C20H14F3N3/c21-20(22,23)19-25-17-9-1-2-10-18(17)26(19)16-8-4-6-14(12-16)13-5-3-7-15(24)11-13/h1-12H,24H2
InChIKeyYPBUCARRQAPQJE-UHFFFAOYSA-N
MW353.35 g/mol
LogP5.29
Rot. Bonds2

About 3-[3-[2-(trifluoromethyl)benzimidazol-1-yl]phenyl]aniline

3-[3-[2-(trifluoromethyl)benzimidazol-1-yl]phenyl]aniline (PubChem CID 10132742) has the molecular formula C20H14F3N3 and a molecular weight of 353.35 g/mol. Its IUPAC name is 3-[3-[2-(trifluoromethyl)benzimidazol-1-yl]phenyl]aniline.

Molecular Properties

Compound Name3-[3-[2-(trifluoromethyl)benzimidazol-1-yl]phenyl]aniline
PubChem CID10132742
Molecular FormulaC20H14F3N3
Molecular Weight353.35 g/mol
Exact Mass353.11
IUPAC Name3-[3-[2-(trifluoromethyl)benzimidazol-1-yl]phenyl]aniline
SMILESNc1cccc(-c2cccc(-n3c(C(F)(F)F)nc4ccccc43)c2)c1
InChIInChI=1S/C20H14F3N3/c21-20(22,23)19-25-17-9-1-2-10-18(17)26(19)16-8-4-6-14(12-16)13-5-3-7-15(24)11-13/h1-12H,24H2
InChIKeyYPBUCARRQAPQJE-UHFFFAOYSA-N
XLogP5.29
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.35
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-ditert-butyl-4-[2-(trifluoromethyl)benzimidazol-1-yl]phenol
CID 88514056
5-amino-2-fluoro-N-[4-[2-(trifluoromethyl)benzimidazol-1-yl]phenyl]benzamide
CID 174549252
4-[4-[3-[4-phenyl-6-[3-[3-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]aniline
CID 170034469
3-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethoxy]aniline
CID 94757330
3-[1-(3-chloro-4-methylphenyl)benzimidazol-2-yl]aniline
CID 95930147
2-(3-aminophenyl)benzimidazol-1-amine
CID 83430363
CID 174118268
CID 174118268
6-chloro-1-phenyl-2-(trifluoromethyl)benzimidazole
CID 83450606
1-(4,6-dichloro-1,3,5-triazin-2-yl)-2-(trifluoromethyl)benzimidazole
CID 824435
1-[3-(2-aminobenzimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzimidazol-2-amine
CID 155032478
2-[3-methyl-5-(trifluoromethyl)phenyl]-1-[3-[4-[3-[2-[3-methyl-5-(trifluoromethyl)phenyl]benzimidazol-1-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzimidazole
CID 155186086
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-(3-phenylphenyl)benzimidazole
CID 155173937

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(trifluoromethyl)benzimidazol-1-yl]phenyl]aniline?
The IUPAC name of 3-[3-[2-(trifluoromethyl)benzimidazol-1-yl]phenyl]aniline (CID 10132742) is 3-[3-[2-(trifluoromethyl)benzimidazol-1-yl]phenyl]aniline.
What is the SMILES notation for 3-[3-[2-(trifluoromethyl)benzimidazol-1-yl]phenyl]aniline?
The canonical SMILES for 3-[3-[2-(trifluoromethyl)benzimidazol-1-yl]phenyl]aniline is Nc1cccc(-c2cccc(-n3c(C(F)(F)F)nc4ccccc43)c2)c1.
What is the InChIKey of 3-[3-[2-(trifluoromethyl)benzimidazol-1-yl]phenyl]aniline?
The InChIKey is YPBUCARRQAPQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3/c21-20(22,23)19-25-17-9-1-2-10-18(17)26(19)16-8-4-6-14(12-16)13-5-3-7-15(24)11-13/h1-12H,24H2.
What are the key properties of 3-[3-[2-(trifluoromethyl)benzimidazol-1-yl]phenyl]aniline?
3-[3-[2-(trifluoromethyl)benzimidazol-1-yl]phenyl]aniline has a molecular weight of 353.35 g/mol, XLogP of 5.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(trifluoromethyl)benzimidazol-1-yl]phenyl]aniline is sourced from PubChem (CID 10132742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).