2-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-4,5,6,7-tetrahydrobenzimidazole

C13H19F3N2O — CID 116626708

IUPAC2-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-4,5,6,7-tetrahydrobenzimidazole
SMILESCc1nc2c(n1CCCOCC(F)(F)F)CCCC2
InChIInChI=1S/C13H19F3N2O/c1-10-17-11-5-2-3-6-12(11)18(10)7-4-8-19-9-13(14,15)16/h2-9H2,1H3
InChIKeyIPHXTXNKWZHKOP-UHFFFAOYSA-N
MW276.30 g/mol
LogP3.04
Rot. Bonds5

About 2-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-4,5,6,7-tetrahydrobenzimidazole

2-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-4,5,6,7-tetrahydrobenzimidazole (PubChem CID 116626708) has the molecular formula C13H19F3N2O and a molecular weight of 276.30 g/mol. Its IUPAC name is 2-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-4,5,6,7-tetrahydrobenzimidazole.

Molecular Properties

Compound Name2-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-4,5,6,7-tetrahydrobenzimidazole
PubChem CID116626708
Molecular FormulaC13H19F3N2O
Molecular Weight276.30 g/mol
Exact Mass276.14
IUPAC Name2-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-4,5,6,7-tetrahydrobenzimidazole
SMILESCc1nc2c(n1CCCOCC(F)(F)F)CCCC2
InChIInChI=1S/C13H19F3N2O/c1-10-17-11-5-2-3-6-12(11)18(10)7-4-8-19-9-13(14,15)16/h2-9H2,1H3
InChIKeyIPHXTXNKWZHKOP-UHFFFAOYSA-N
XLogP3.04
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-4,5,6,7-tetrahydrobenzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-4,5,6,7-tetrahydrobenzimidazole?
The IUPAC name of 2-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-4,5,6,7-tetrahydrobenzimidazole (CID 116626708) is 2-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-4,5,6,7-tetrahydrobenzimidazole.
What is the SMILES notation for 2-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-4,5,6,7-tetrahydrobenzimidazole?
The canonical SMILES for 2-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-4,5,6,7-tetrahydrobenzimidazole is Cc1nc2c(n1CCCOCC(F)(F)F)CCCC2.
What is the InChIKey of 2-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-4,5,6,7-tetrahydrobenzimidazole?
The InChIKey is IPHXTXNKWZHKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O/c1-10-17-11-5-2-3-6-12(11)18(10)7-4-8-19-9-13(14,15)16/h2-9H2,1H3.
What are the key properties of 2-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-4,5,6,7-tetrahydrobenzimidazole?
2-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-4,5,6,7-tetrahydrobenzimidazole has a molecular weight of 276.30 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-4,5,6,7-tetrahydrobenzimidazole is sourced from PubChem (CID 116626708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).