2-(2-imino-3-methylbenzimidazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethanone

C17H14F3N3O2 — CID 58986215

IUPAC2-(2-imino-3-methylbenzimidazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethanone
SMILES[H]/N=c1\n(C)c2ccccc2n1CC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H14F3N3O2/c1-22-13-4-2-3-5-14(13)23(16(22)21)10-15(24)11-6-8-12(9-7-11)25-17(18,19)20/h2-9,21H,10H2,1H3/b21-16+
InChIKeyKZIJQTLGQDIETL-LTGZKZEYSA-N
MW349.31 g/mol
LogP3.24
Rot. Bonds4

About 2-(2-imino-3-methylbenzimidazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethanone

2-(2-imino-3-methylbenzimidazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethanone (PubChem CID 58986215) has the molecular formula C17H14F3N3O2 and a molecular weight of 349.31 g/mol. Its IUPAC name is 2-(2-imino-3-methylbenzimidazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name2-(2-imino-3-methylbenzimidazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethanone
PubChem CID58986215
Molecular FormulaC17H14F3N3O2
Molecular Weight349.31 g/mol
Exact Mass349.10
IUPAC Name2-(2-imino-3-methylbenzimidazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethanone
SMILES[H]/N=c1\n(C)c2ccccc2n1CC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H14F3N3O2/c1-22-13-4-2-3-5-14(13)23(16(22)21)10-15(24)11-6-8-12(9-7-11)25-17(18,19)20/h2-9,21H,10H2,1H3/b21-16+
InChIKeyKZIJQTLGQDIETL-LTGZKZEYSA-N
XLogP3.24
TPSA60.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-imino-3-methylbenzimidazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 2-(2-imino-3-methylbenzimidazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethanone (CID 58986215) is 2-(2-imino-3-methylbenzimidazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 2-(2-imino-3-methylbenzimidazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 2-(2-imino-3-methylbenzimidazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethanone is [H]/N=c1\n(C)c2ccccc2n1CC(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-(2-imino-3-methylbenzimidazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is KZIJQTLGQDIETL-LTGZKZEYSA-N. The full InChI is InChI=1S/C17H14F3N3O2/c1-22-13-4-2-3-5-14(13)23(16(22)21)10-15(24)11-6-8-12(9-7-11)25-17(18,19)20/h2-9,21H,10H2,1H3/b21-16+.
What are the key properties of 2-(2-imino-3-methylbenzimidazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethanone?
2-(2-imino-3-methylbenzimidazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 349.31 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-imino-3-methylbenzimidazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 58986215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).