5-amino-6-methyl-3-(2,3,4-trifluorobenzoyl)-1H-benzimidazol-2-one

C15H10F3N3O2 — CID 110867304

IUPAC5-amino-6-methyl-3-(2,3,4-trifluorobenzoyl)-1H-benzimidazol-2-one
SMILESCc1cc2[nH]c(=O)n(C(=O)c3ccc(F)c(F)c3F)c2cc1N
InChIInChI=1S/C15H10F3N3O2/c1-6-4-10-11(5-9(6)19)21(15(23)20-10)14(22)7-2-3-8(16)13(18)12(7)17/h2-5H,19H2,1H3,(H,20,23)
InChIKeyLFXNGRCHGLEWRW-UHFFFAOYSA-N
MW321.26 g/mol
LogP2.33
Rot. Bonds1

About 5-amino-6-methyl-3-(2,3,4-trifluorobenzoyl)-1H-benzimidazol-2-one

5-amino-6-methyl-3-(2,3,4-trifluorobenzoyl)-1H-benzimidazol-2-one (PubChem CID 110867304) has the molecular formula C15H10F3N3O2 and a molecular weight of 321.26 g/mol. Its IUPAC name is 5-amino-6-methyl-3-(2,3,4-trifluorobenzoyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name5-amino-6-methyl-3-(2,3,4-trifluorobenzoyl)-1H-benzimidazol-2-one
PubChem CID110867304
Molecular FormulaC15H10F3N3O2
Molecular Weight321.26 g/mol
Exact Mass321.07
IUPAC Name5-amino-6-methyl-3-(2,3,4-trifluorobenzoyl)-1H-benzimidazol-2-one
SMILESCc1cc2[nH]c(=O)n(C(=O)c3ccc(F)c(F)c3F)c2cc1N
InChIInChI=1S/C15H10F3N3O2/c1-6-4-10-11(5-9(6)19)21(15(23)20-10)14(22)7-2-3-8(16)13(18)12(7)17/h2-5H,19H2,1H3,(H,20,23)
InChIKeyLFXNGRCHGLEWRW-UHFFFAOYSA-N
XLogP2.33
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

6-amino-3-(2,4-dichlorobenzoyl)-5-methyl-1H-benzimidazol-2-one
CID 110867323
5-amino-3-benzoyl-6-methyl-1H-benzimidazol-2-one
CID 110867224
ethyl 6-amino-5-methyl-2-oxo-3H-benzimidazole-1-carboxylate
CID 110867315
3-(adamantane-1-carbonyl)-5-amino-6-methyl-1H-benzimidazol-2-one
CID 110867336
7-amino-3-methyl-1-(2,3,4-trifluorobenzoyl)quinolin-2-one
CID 110668318
5-amino-N-(4-chlorophenyl)-6-methyl-2-oxo-3H-benzimidazole-1-carboxamide
CID 110874390
5-amino-6-methyl-3-[2-(4-methylphenoxy)acetyl]-1H-benzimidazol-2-one
CID 110866721
5-amino-N-cyclohexyl-6-methyl-2-oxo-3H-benzimidazole-1-carboxamide
CID 110874385
(2-amino-5-bromophenyl)-(2,3,4-trifluorophenyl)methanone
CID 82703694
(2,4-difluoro-5-methylphenyl)-(2,3,4-trifluorophenyl)methanone
CID 79749848
6-amino-3-(4-tert-butylbenzoyl)-1H-benzimidazol-2-one
CID 110723951
4-fluoro-2-methyl-5-(2,3,4-trifluorophenyl)aniline
CID 107593669

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-methyl-3-(2,3,4-trifluorobenzoyl)-1H-benzimidazol-2-one?
The IUPAC name of 5-amino-6-methyl-3-(2,3,4-trifluorobenzoyl)-1H-benzimidazol-2-one (CID 110867304) is 5-amino-6-methyl-3-(2,3,4-trifluorobenzoyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 5-amino-6-methyl-3-(2,3,4-trifluorobenzoyl)-1H-benzimidazol-2-one?
The canonical SMILES for 5-amino-6-methyl-3-(2,3,4-trifluorobenzoyl)-1H-benzimidazol-2-one is Cc1cc2[nH]c(=O)n(C(=O)c3ccc(F)c(F)c3F)c2cc1N.
What is the InChIKey of 5-amino-6-methyl-3-(2,3,4-trifluorobenzoyl)-1H-benzimidazol-2-one?
The InChIKey is LFXNGRCHGLEWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3O2/c1-6-4-10-11(5-9(6)19)21(15(23)20-10)14(22)7-2-3-8(16)13(18)12(7)17/h2-5H,19H2,1H3,(H,20,23).
What are the key properties of 5-amino-6-methyl-3-(2,3,4-trifluorobenzoyl)-1H-benzimidazol-2-one?
5-amino-6-methyl-3-(2,3,4-trifluorobenzoyl)-1H-benzimidazol-2-one has a molecular weight of 321.26 g/mol, XLogP of 2.33, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-methyl-3-(2,3,4-trifluorobenzoyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 110867304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).