N-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]-3H-benzimidazole-5-carboxamide

C13H14F3N3O2 — CID 94798374

IUPACN-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]-3H-benzimidazole-5-carboxamide
SMILESC[C@H](COCC(F)(F)F)NC(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C13H14F3N3O2/c1-8(5-21-6-13(14,15)16)19-12(20)9-2-3-10-11(4-9)18-7-17-10/h2-4,7-8H,5-6H2,1H3,(H,17,18)(H,19,20)/t8-/m1/s1
InChIKeySOUIZBZCYCLFAB-MRVPVSSYSA-N
MW301.27 g/mol
LogP2.26
Rot. Bonds5

About N-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]-3H-benzimidazole-5-carboxamide

N-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]-3H-benzimidazole-5-carboxamide (PubChem CID 94798374) has the molecular formula C13H14F3N3O2 and a molecular weight of 301.27 g/mol. Its IUPAC name is N-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]-3H-benzimidazole-5-carboxamide
PubChem CID94798374
Molecular FormulaC13H14F3N3O2
Molecular Weight301.27 g/mol
Exact Mass301.10
IUPAC NameN-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]-3H-benzimidazole-5-carboxamide
SMILESC[C@H](COCC(F)(F)F)NC(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C13H14F3N3O2/c1-8(5-21-6-13(14,15)16)19-12(20)9-2-3-10-11(4-9)18-7-17-10/h2-4,7-8H,5-6H2,1H3,(H,17,18)(H,19,20)/t8-/m1/s1
InChIKeySOUIZBZCYCLFAB-MRVPVSSYSA-N
XLogP2.26
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(6-methylheptan-2-yl)-3H-benzimidazole-5-carboxamide
CID 47105831
N-(1-phenylpropan-2-yl)-3H-benzimidazole-5-carboxamide
CID 63012845
N-(1-hydroxy-4-methylpentan-3-yl)-3H-benzimidazole-5-carboxamide
CID 103852402
4-oxo-2-sulfanylidene-N-[1-(2,2,2-trifluoroethoxy)propan-2-yl]-1H-quinazoline-7-carboxamide
CID 51127070
N-(2-methylpropoxy)-3H-benzimidazole-5-carboxamide
CID 113304625
N-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]-3H-benzimidazole-5-carboxamide
CID 93185873
2-(3H-benzimidazole-5-carbonylamino)-3-methylpentanoic acid
CID 24703750
3-hydroxy-4-nitro-N-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]benzamide
CID 95044749
2-(3H-benzimidazole-5-carbonylamino)-3-methylbutanoic acid
CID 24700991
N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3H-benzimidazole-5-carboxamide
CID 106353049
N-[(2R)-4-[(2S)-oxolan-2-yl]butan-2-yl]-3H-benzimidazole-5-carboxamide
CID 94820918
N-[(2R)-4-[(2R)-oxolan-2-yl]butan-2-yl]-3H-benzimidazole-5-carboxamide
CID 94820916

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]-3H-benzimidazole-5-carboxamide (CID 94798374) is N-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]-3H-benzimidazole-5-carboxamide is C[C@H](COCC(F)(F)F)NC(=O)c1ccc2nc[nH]c2c1.
What is the InChIKey of N-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]-3H-benzimidazole-5-carboxamide?
The InChIKey is SOUIZBZCYCLFAB-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H14F3N3O2/c1-8(5-21-6-13(14,15)16)19-12(20)9-2-3-10-11(4-9)18-7-17-10/h2-4,7-8H,5-6H2,1H3,(H,17,18)(H,19,20)/t8-/m1/s1.
What are the key properties of N-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]-3H-benzimidazole-5-carboxamide?
N-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]-3H-benzimidazole-5-carboxamide has a molecular weight of 301.27 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 94798374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).