[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl N-tert-butyl-N-methylcarbamate

C15H18F3N3O2 — CID 140657671

IUPAC[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl N-tert-butyl-N-methylcarbamate
SMILESCN(C(=O)OCc1nc2ccc(C(F)(F)F)cc2[nH]1)C(C)(C)C
InChIInChI=1S/C15H18F3N3O2/c1-14(2,3)21(4)13(22)23-8-12-19-10-6-5-9(15(16,17)18)7-11(10)20-12/h5-7H,8H2,1-4H3,(H,19,20)
InChIKeyRWEAUGVSOWSWSH-UHFFFAOYSA-N
MW329.32 g/mol
LogP3.95
Rot. Bonds2

About [6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl N-tert-butyl-N-methylcarbamate

[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl N-tert-butyl-N-methylcarbamate (PubChem CID 140657671) has the molecular formula C15H18F3N3O2 and a molecular weight of 329.32 g/mol. Its IUPAC name is [6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl N-tert-butyl-N-methylcarbamate.

Molecular Properties

Compound Name[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl N-tert-butyl-N-methylcarbamate
PubChem CID140657671
Molecular FormulaC15H18F3N3O2
Molecular Weight329.32 g/mol
Exact Mass329.14
IUPAC Name[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl N-tert-butyl-N-methylcarbamate
SMILESCN(C(=O)OCc1nc2ccc(C(F)(F)F)cc2[nH]1)C(C)(C)C
InChIInChI=1S/C15H18F3N3O2/c1-14(2,3)21(4)13(22)23-8-12-19-10-6-5-9(15(16,17)18)7-11(10)20-12/h5-7H,8H2,1-4H3,(H,19,20)
InChIKeyRWEAUGVSOWSWSH-UHFFFAOYSA-N
XLogP3.95
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(ethoxymethyl)-6-(trifluoromethyl)-1H-benzimidazole
CID 81455926
1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethanone
CID 67378249
2,2-dimethyl-4-[methyl-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]amino]butanenitrile
CID 146077578
6-(trifluoromethyl)-1H-benzimidazole-2-carbohydrazide
CID 172562577
2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]propan-2-ol
CID 81455714
N-ethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethanamine
CID 81456799
4-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzoic acid
CID 69080781
2-[6-[[4-(trifluoromethyl)phenyl]methoxy]-1H-benzimidazol-2-yl]acetamide
CID 177377064
3-hydroxy-3-methyl-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butanamide
CID 139518431
methanol;6-(trifluoromethyl)-1H-benzimidazole-2-sulfonic acid
CID 144728382
1-[2-[methyl-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]amino]ethyl]pyrrolidin-2-one
CID 126824340
tert-butyl N-[(6-amino-1H-benzimidazol-2-yl)methyl]-N-methylcarbamate
CID 163397661

Frequently Asked Questions

What is the IUPAC name of [6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl N-tert-butyl-N-methylcarbamate?
The IUPAC name of [6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl N-tert-butyl-N-methylcarbamate (CID 140657671) is [6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl N-tert-butyl-N-methylcarbamate.
What is the SMILES notation for [6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl N-tert-butyl-N-methylcarbamate?
The canonical SMILES for [6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl N-tert-butyl-N-methylcarbamate is CN(C(=O)OCc1nc2ccc(C(F)(F)F)cc2[nH]1)C(C)(C)C.
What is the InChIKey of [6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl N-tert-butyl-N-methylcarbamate?
The InChIKey is RWEAUGVSOWSWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O2/c1-14(2,3)21(4)13(22)23-8-12-19-10-6-5-9(15(16,17)18)7-11(10)20-12/h5-7H,8H2,1-4H3,(H,19,20).
What are the key properties of [6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl N-tert-butyl-N-methylcarbamate?
[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl N-tert-butyl-N-methylcarbamate has a molecular weight of 329.32 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl N-tert-butyl-N-methylcarbamate is sourced from PubChem (CID 140657671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).