3-methyl-4-(3,3,3-trifluoropropylamino)-1H-benzimidazol-2-one

C11H12F3N3O — CID 70909811

IUPAC3-methyl-4-(3,3,3-trifluoropropylamino)-1H-benzimidazol-2-one
SMILESCn1c(=O)[nH]c2cccc(NCCC(F)(F)F)c21
InChIInChI=1S/C11H12F3N3O/c1-17-9-7(15-6-5-11(12,13)14)3-2-4-8(9)16-10(17)18/h2-4,15H,5-6H2,1H3,(H,16,18)
InChIKeyQHZJLIZEOVYLAK-UHFFFAOYSA-N
MW259.23 g/mol
LogP2.23
Rot. Bonds3

About 3-methyl-4-(3,3,3-trifluoropropylamino)-1H-benzimidazol-2-one

3-methyl-4-(3,3,3-trifluoropropylamino)-1H-benzimidazol-2-one (PubChem CID 70909811) has the molecular formula C11H12F3N3O and a molecular weight of 259.23 g/mol. Its IUPAC name is 3-methyl-4-(3,3,3-trifluoropropylamino)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-methyl-4-(3,3,3-trifluoropropylamino)-1H-benzimidazol-2-one
PubChem CID70909811
Molecular FormulaC11H12F3N3O
Molecular Weight259.23 g/mol
Exact Mass259.09
IUPAC Name3-methyl-4-(3,3,3-trifluoropropylamino)-1H-benzimidazol-2-one
SMILESCn1c(=O)[nH]c2cccc(NCCC(F)(F)F)c21
InChIInChI=1S/C11H12F3N3O/c1-17-9-7(15-6-5-11(12,13)14)3-2-4-8(9)16-10(17)18/h2-4,15H,5-6H2,1H3,(H,16,18)
InChIKeyQHZJLIZEOVYLAK-UHFFFAOYSA-N
XLogP2.23
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(3,3,3-trifluoropropylamino)-1H-benzimidazol-2-one?
The IUPAC name of 3-methyl-4-(3,3,3-trifluoropropylamino)-1H-benzimidazol-2-one (CID 70909811) is 3-methyl-4-(3,3,3-trifluoropropylamino)-1H-benzimidazol-2-one.
What is the SMILES notation for 3-methyl-4-(3,3,3-trifluoropropylamino)-1H-benzimidazol-2-one?
The canonical SMILES for 3-methyl-4-(3,3,3-trifluoropropylamino)-1H-benzimidazol-2-one is Cn1c(=O)[nH]c2cccc(NCCC(F)(F)F)c21.
What is the InChIKey of 3-methyl-4-(3,3,3-trifluoropropylamino)-1H-benzimidazol-2-one?
The InChIKey is QHZJLIZEOVYLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O/c1-17-9-7(15-6-5-11(12,13)14)3-2-4-8(9)16-10(17)18/h2-4,15H,5-6H2,1H3,(H,16,18).
What are the key properties of 3-methyl-4-(3,3,3-trifluoropropylamino)-1H-benzimidazol-2-one?
3-methyl-4-(3,3,3-trifluoropropylamino)-1H-benzimidazol-2-one has a molecular weight of 259.23 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(3,3,3-trifluoropropylamino)-1H-benzimidazol-2-one is sourced from PubChem (CID 70909811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).