4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1H-benzimidazole

C13H19F3N2O — CID 103213732

IUPAC4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1H-benzimidazole
SMILESCC1Cc2[nH]c(CCOCC(F)(F)F)nc2C(C)C1
InChIInChI=1S/C13H19F3N2O/c1-8-5-9(2)12-10(6-8)17-11(18-12)3-4-19-7-13(14,15)16/h8-9H,3-7H2,1-2H3,(H,17,18)
InChIKeyAJIYLILDSRXTFH-UHFFFAOYSA-N
MW276.30 g/mol
LogP3.22
Rot. Bonds4

About 4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1H-benzimidazole

4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1H-benzimidazole (PubChem CID 103213732) has the molecular formula C13H19F3N2O and a molecular weight of 276.30 g/mol. Its IUPAC name is 4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1H-benzimidazole.

Molecular Properties

Compound Name4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1H-benzimidazole
PubChem CID103213732
Molecular FormulaC13H19F3N2O
Molecular Weight276.30 g/mol
Exact Mass276.14
IUPAC Name4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1H-benzimidazole
SMILESCC1Cc2[nH]c(CCOCC(F)(F)F)nc2C(C)C1
InChIInChI=1S/C13H19F3N2O/c1-8-5-9(2)12-10(6-8)17-11(18-12)3-4-19-7-13(14,15)16/h8-9H,3-7H2,1-2H3,(H,17,18)
InChIKeyAJIYLILDSRXTFH-UHFFFAOYSA-N
XLogP3.22
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1H-benzimidazole?
The IUPAC name of 4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1H-benzimidazole (CID 103213732) is 4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1H-benzimidazole.
What is the SMILES notation for 4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1H-benzimidazole?
The canonical SMILES for 4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1H-benzimidazole is CC1Cc2[nH]c(CCOCC(F)(F)F)nc2C(C)C1.
What is the InChIKey of 4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1H-benzimidazole?
The InChIKey is AJIYLILDSRXTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O/c1-8-5-9(2)12-10(6-8)17-11(18-12)3-4-19-7-13(14,15)16/h8-9H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1H-benzimidazole?
4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1H-benzimidazole has a molecular weight of 276.30 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1H-benzimidazole is sourced from PubChem (CID 103213732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).