1-chloro-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile

C19H9ClF3N3 — CID 53363414

IUPAC1-chloro-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESN#Cc1c(-c2ccc(C(F)(F)F)cc2)cc(Cl)n2c1nc1ccccc12
InChIInChI=1S/C19H9ClF3N3/c20-17-9-13(11-5-7-12(8-6-11)19(21,22)23)14(10-24)18-25-15-3-1-2-4-16(15)26(17)18/h1-9H
InChIKeyVGKBGSHXSWJXDQ-UHFFFAOYSA-N
MW371.75 g/mol
LogP5.70
Rot. Bonds1

About 1-chloro-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile

1-chloro-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 53363414) has the molecular formula C19H9ClF3N3 and a molecular weight of 371.75 g/mol. Its IUPAC name is 1-chloro-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-chloro-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID53363414
Molecular FormulaC19H9ClF3N3
Molecular Weight371.75 g/mol
Exact Mass371.04
IUPAC Name1-chloro-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESN#Cc1c(-c2ccc(C(F)(F)F)cc2)cc(Cl)n2c1nc1ccccc12
InChIInChI=1S/C19H9ClF3N3/c20-17-9-13(11-5-7-12(8-6-11)19(21,22)23)14(10-24)18-25-15-3-1-2-4-16(15)26(17)18/h1-9H
InChIKeyVGKBGSHXSWJXDQ-UHFFFAOYSA-N
XLogP5.70
TPSA41.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.75
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-(2-pyrrolidin-1-ylethylamino)-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile;dihydrochloride
CID 53363587
1-(3-morpholin-4-ylpropylamino)-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile;dihydrochloride
CID 53363683
(2E)-1-oxo-3-phenyl-2-[[4-(trifluoromethyl)anilino]methylidene]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 110273484
1-(3-chloro-4-methylanilino)-3-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 23941057
2-methyl-6-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile
CID 10806286
1-iodo-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 88919839
3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 24592252
1-morpholin-4-yl-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 930207
2-bromo-1,3-dimethylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 1269849
1-amino-3-methylpyrido[1,2-a]benzimidazole-2,4-dicarbonitrile
CID 15210133
1-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7996410
2-[2-[4-(trifluoromethyl)phenyl]benzimidazol-1-yl]acetonitrile
CID 39151520

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 1-chloro-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 53363414) is 1-chloro-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-chloro-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 1-chloro-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile is N#Cc1c(-c2ccc(C(F)(F)F)cc2)cc(Cl)n2c1nc1ccccc12.
What is the InChIKey of 1-chloro-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is VGKBGSHXSWJXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9ClF3N3/c20-17-9-13(11-5-7-12(8-6-11)19(21,22)23)14(10-24)18-25-15-3-1-2-4-16(15)26(17)18/h1-9H.
What are the key properties of 1-chloro-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile?
1-chloro-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 371.75 g/mol, XLogP of 5.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 53363414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).