1,2-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide

C12H9F6N3O — CID 87956901

IUPAC1,2-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
SMILESNC(=O)c1ccc2c(c1)nc(CC(F)(F)F)n2CC(F)(F)F
InChIInChI=1S/C12H9F6N3O/c13-11(14,15)4-9-20-7-3-6(10(19)22)1-2-8(7)21(9)5-12(16,17)18/h1-3H,4-5H2,(H2,19,22)
InChIKeyONIOHLBIZBGVBM-UHFFFAOYSA-N
MW325.21 g/mol
LogP2.80
Rot. Bonds3

About 1,2-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide

1,2-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide (PubChem CID 87956901) has the molecular formula C12H9F6N3O and a molecular weight of 325.21 g/mol. Its IUPAC name is 1,2-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1,2-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
PubChem CID87956901
Molecular FormulaC12H9F6N3O
Molecular Weight325.21 g/mol
Exact Mass325.06
IUPAC Name1,2-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
SMILESNC(=O)c1ccc2c(c1)nc(CC(F)(F)F)n2CC(F)(F)F
InChIInChI=1S/C12H9F6N3O/c13-11(14,15)4-9-20-7-3-6(10(19)22)1-2-8(7)21(9)5-12(16,17)18/h1-3H,4-5H2,(H2,19,22)
InChIKeyONIOHLBIZBGVBM-UHFFFAOYSA-N
XLogP2.80
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide?
The IUPAC name of 1,2-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide (CID 87956901) is 1,2-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 1,2-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide?
The canonical SMILES for 1,2-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide is NC(=O)c1ccc2c(c1)nc(CC(F)(F)F)n2CC(F)(F)F.
What is the InChIKey of 1,2-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide?
The InChIKey is ONIOHLBIZBGVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F6N3O/c13-11(14,15)4-9-20-7-3-6(10(19)22)1-2-8(7)21(9)5-12(16,17)18/h1-3H,4-5H2,(H2,19,22).
What are the key properties of 1,2-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide?
1,2-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide has a molecular weight of 325.21 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 87956901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).