N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide

C10H12F3N3O — CID 91628348

IUPACN-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
SMILESO=C(NCC(F)(F)F)C1CCc2nc[nH]c2C1
InChIInChI=1S/C10H12F3N3O/c11-10(12,13)4-14-9(17)6-1-2-7-8(3-6)16-5-15-7/h5-6H,1-4H2,(H,14,17)(H,15,16)
InChIKeyYQMLNXOIVQREGX-UHFFFAOYSA-N
MW247.22 g/mol
LogP1.19
Rot. Bonds2

About N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide

N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide (PubChem CID 91628348) has the molecular formula C10H12F3N3O and a molecular weight of 247.22 g/mol. Its IUPAC name is N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
PubChem CID91628348
Molecular FormulaC10H12F3N3O
Molecular Weight247.22 g/mol
Exact Mass247.09
IUPAC NameN-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
SMILESO=C(NCC(F)(F)F)C1CCc2nc[nH]c2C1
InChIInChI=1S/C10H12F3N3O/c11-10(12,13)4-14-9(17)6-1-2-7-8(3-6)16-5-15-7/h5-6H,1-4H2,(H,14,17)(H,15,16)
InChIKeyYQMLNXOIVQREGX-UHFFFAOYSA-N
XLogP1.19
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide (CID 91628348) is N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide is O=C(NCC(F)(F)F)C1CCc2nc[nH]c2C1.
What is the InChIKey of N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide?
The InChIKey is YQMLNXOIVQREGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O/c11-10(12,13)4-14-9(17)6-1-2-7-8(3-6)16-5-15-7/h5-6H,1-4H2,(H,14,17)(H,15,16).
What are the key properties of N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide?
N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide has a molecular weight of 247.22 g/mol, XLogP of 1.19, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 91628348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).