2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydrobenzimidazole

C12H17F3N2O — CID 115773626

IUPAC2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydrobenzimidazole
SMILESCc1nc2c(n1CCOCC(F)(F)F)CCCC2
InChIInChI=1S/C12H17F3N2O/c1-9-16-10-4-2-3-5-11(10)17(9)6-7-18-8-12(13,14)15/h2-8H2,1H3
InChIKeyQVHLPJPJKMKAQP-UHFFFAOYSA-N
MW262.27 g/mol
LogP2.65
Rot. Bonds4

About 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydrobenzimidazole

2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydrobenzimidazole (PubChem CID 115773626) has the molecular formula C12H17F3N2O and a molecular weight of 262.27 g/mol. Its IUPAC name is 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydrobenzimidazole.

Molecular Properties

Compound Name2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydrobenzimidazole
PubChem CID115773626
Molecular FormulaC12H17F3N2O
Molecular Weight262.27 g/mol
Exact Mass262.13
IUPAC Name2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydrobenzimidazole
SMILESCc1nc2c(n1CCOCC(F)(F)F)CCCC2
InChIInChI=1S/C12H17F3N2O/c1-9-16-10-4-2-3-5-11(10)17(9)6-7-18-8-12(13,14)15/h2-8H2,1H3
InChIKeyQVHLPJPJKMKAQP-UHFFFAOYSA-N
XLogP2.65
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydrobenzimidazole?
The IUPAC name of 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydrobenzimidazole (CID 115773626) is 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydrobenzimidazole.
What is the SMILES notation for 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydrobenzimidazole?
The canonical SMILES for 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydrobenzimidazole is Cc1nc2c(n1CCOCC(F)(F)F)CCCC2.
What is the InChIKey of 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydrobenzimidazole?
The InChIKey is QVHLPJPJKMKAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O/c1-9-16-10-4-2-3-5-11(10)17(9)6-7-18-8-12(13,14)15/h2-8H2,1H3.
What are the key properties of 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydrobenzimidazole?
2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydrobenzimidazole has a molecular weight of 262.27 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydrobenzimidazole is sourced from PubChem (CID 115773626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).