3-hydroxy-3-methyl-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butanamide

C13H14F3N3O2 — CID 139518431

IUPAC3-hydroxy-3-methyl-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butanamide
SMILESCC(C)(O)CC(=O)Nc1nc2ccc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C13H14F3N3O2/c1-12(2,21)6-10(20)19-11-17-8-4-3-7(13(14,15)16)5-9(8)18-11/h3-5,21H,6H2,1-2H3,(H2,17,18,19,20)
InChIKeyVJLZGGBHCUQHJP-UHFFFAOYSA-N
MW301.27 g/mol
LogP2.68
Rot. Bonds3

About 3-hydroxy-3-methyl-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butanamide

3-hydroxy-3-methyl-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butanamide (PubChem CID 139518431) has the molecular formula C13H14F3N3O2 and a molecular weight of 301.27 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butanamide.

Molecular Properties

Compound Name3-hydroxy-3-methyl-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butanamide
PubChem CID139518431
Molecular FormulaC13H14F3N3O2
Molecular Weight301.27 g/mol
Exact Mass301.10
IUPAC Name3-hydroxy-3-methyl-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butanamide
SMILESCC(C)(O)CC(=O)Nc1nc2ccc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C13H14F3N3O2/c1-12(2,21)6-10(20)19-11-17-8-4-3-7(13(14,15)16)5-9(8)18-11/h3-5,21H,6H2,1-2H3,(H2,17,18,19,20)
InChIKeyVJLZGGBHCUQHJP-UHFFFAOYSA-N
XLogP2.68
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butanamide?
The IUPAC name of 3-hydroxy-3-methyl-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butanamide (CID 139518431) is 3-hydroxy-3-methyl-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butanamide.
What is the SMILES notation for 3-hydroxy-3-methyl-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butanamide?
The canonical SMILES for 3-hydroxy-3-methyl-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butanamide is CC(C)(O)CC(=O)Nc1nc2ccc(C(F)(F)F)cc2[nH]1.
What is the InChIKey of 3-hydroxy-3-methyl-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butanamide?
The InChIKey is VJLZGGBHCUQHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O2/c1-12(2,21)6-10(20)19-11-17-8-4-3-7(13(14,15)16)5-9(8)18-11/h3-5,21H,6H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 3-hydroxy-3-methyl-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butanamide?
3-hydroxy-3-methyl-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butanamide has a molecular weight of 301.27 g/mol, XLogP of 2.68, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butanamide is sourced from PubChem (CID 139518431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).