[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-methylcarbamic acid

C12H12F3N3O2 — CID 68886779

IUPAC[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-methylcarbamic acid
SMILESCCn1c(N(C)C(=O)O)nc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C12H12F3N3O2/c1-3-18-9-6-7(12(13,14)15)4-5-8(9)16-10(18)17(2)11(19)20/h4-6H,3H2,1-2H3,(H,19,20)
InChIKeyPKLINIYATBMFOR-UHFFFAOYSA-N
MW287.24 g/mol
LogP3.19
Rot. Bonds2

About [1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-methylcarbamic acid

[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-methylcarbamic acid (PubChem CID 68886779) has the molecular formula C12H12F3N3O2 and a molecular weight of 287.24 g/mol. Its IUPAC name is [1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-methylcarbamic acid
PubChem CID68886779
Molecular FormulaC12H12F3N3O2
Molecular Weight287.24 g/mol
Exact Mass287.09
IUPAC Name[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-methylcarbamic acid
SMILESCCn1c(N(C)C(=O)O)nc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C12H12F3N3O2/c1-3-18-9-6-7(12(13,14)15)4-5-8(9)16-10(18)17(2)11(19)20/h4-6H,3H2,1-2H3,(H,19,20)
InChIKeyPKLINIYATBMFOR-UHFFFAOYSA-N
XLogP3.19
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethanamine
CID 59177162
tert-butyl N-[2-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]carbamate
CID 91107429
N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-4-fluorobenzenesulfonamide
CID 59177065
N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-2,6-dimethylpyridine-4-sulfonamide
CID 24985571
methyl 5-[[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]sulfamoyl]-1-methylpyrrole-2-carboxylate
CID 59177161
[1-ethyl-6-(trifluoromethyl)indol-2-yl]methanol
CID 117122614
4-amino-N-[1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide
CID 68647024
2-[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazol-5-yl]-2,2-difluoro-N-methylacetamide
CID 126729829
methyl 2-amino-2-[1-ethyl-5-(trifluoromethyl)indol-2-yl]acetate
CID 115072109
methyl-[4-(trifluoromethyl)phenyl]carbamic acid
CID 54260410
N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1-oxidopyridin-1-ium-4-sulfonamide
CID 59177112
3-chloro-N-[1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide
CID 72535695

Frequently Asked Questions

What is the IUPAC name of [1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-methylcarbamic acid?
The IUPAC name of [1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-methylcarbamic acid (CID 68886779) is [1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-methylcarbamic acid.
What is the SMILES notation for [1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-methylcarbamic acid?
The canonical SMILES for [1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-methylcarbamic acid is CCn1c(N(C)C(=O)O)nc2ccc(C(F)(F)F)cc21.
What is the InChIKey of [1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-methylcarbamic acid?
The InChIKey is PKLINIYATBMFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O2/c1-3-18-9-6-7(12(13,14)15)4-5-8(9)16-10(18)17(2)11(19)20/h4-6H,3H2,1-2H3,(H,19,20).
What are the key properties of [1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-methylcarbamic acid?
[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-methylcarbamic acid has a molecular weight of 287.24 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-methylcarbamic acid is sourced from PubChem (CID 68886779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).