5-amino-1-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-2-one

C10H10F3N3O — CID 118091872

IUPAC5-amino-1-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-2-one
SMILESCn1c(=O)n(CC(F)(F)F)c2cc(N)ccc21
InChIInChI=1S/C10H10F3N3O/c1-15-7-3-2-6(14)4-8(7)16(9(15)17)5-10(11,12)13/h2-4H,5,14H2,1H3
InChIKeyNURLGPBGAZZTLC-UHFFFAOYSA-N
MW245.20 g/mol
LogP1.48
Rot. Bonds1

About 5-amino-1-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-2-one

5-amino-1-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-2-one (PubChem CID 118091872) has the molecular formula C10H10F3N3O and a molecular weight of 245.20 g/mol. Its IUPAC name is 5-amino-1-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-2-one.

Molecular Properties

Compound Name5-amino-1-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-2-one
PubChem CID118091872
Molecular FormulaC10H10F3N3O
Molecular Weight245.20 g/mol
Exact Mass245.08
IUPAC Name5-amino-1-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-2-one
SMILESCn1c(=O)n(CC(F)(F)F)c2cc(N)ccc21
InChIInChI=1S/C10H10F3N3O/c1-15-7-3-2-6(14)4-8(7)16(9(15)17)5-10(11,12)13/h2-4H,5,14H2,1H3
InChIKeyNURLGPBGAZZTLC-UHFFFAOYSA-N
XLogP1.48
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.20
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-2-one?
The IUPAC name of 5-amino-1-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-2-one (CID 118091872) is 5-amino-1-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-2-one.
What is the SMILES notation for 5-amino-1-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-2-one?
The canonical SMILES for 5-amino-1-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-2-one is Cn1c(=O)n(CC(F)(F)F)c2cc(N)ccc21.
What is the InChIKey of 5-amino-1-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-2-one?
The InChIKey is NURLGPBGAZZTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3O/c1-15-7-3-2-6(14)4-8(7)16(9(15)17)5-10(11,12)13/h2-4H,5,14H2,1H3.
What are the key properties of 5-amino-1-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-2-one?
5-amino-1-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-2-one has a molecular weight of 245.20 g/mol, XLogP of 1.48, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-2-one is sourced from PubChem (CID 118091872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).