1-octyl-2-(2,2,2-trifluoroethyl)imidazole

C13H21F3N2 — CID 69095148

IUPAC1-octyl-2-(2,2,2-trifluoroethyl)imidazole
SMILESCCCCCCCCn1ccnc1CC(F)(F)F
InChIInChI=1S/C13H21F3N2/c1-2-3-4-5-6-7-9-18-10-8-17-12(18)11-13(14,15)16/h8,10H,2-7,9,11H2,1H3
InChIKeyQCNZGXGJBCKOKH-UHFFFAOYSA-N
MW262.32 g/mol
LogP4.35
Rot. Bonds8

About 1-octyl-2-(2,2,2-trifluoroethyl)imidazole

1-octyl-2-(2,2,2-trifluoroethyl)imidazole (PubChem CID 69095148) has the molecular formula C13H21F3N2 and a molecular weight of 262.32 g/mol. Its IUPAC name is 1-octyl-2-(2,2,2-trifluoroethyl)imidazole.

Molecular Properties

Compound Name1-octyl-2-(2,2,2-trifluoroethyl)imidazole
PubChem CID69095148
Molecular FormulaC13H21F3N2
Molecular Weight262.32 g/mol
Exact Mass262.17
IUPAC Name1-octyl-2-(2,2,2-trifluoroethyl)imidazole
SMILESCCCCCCCCn1ccnc1CC(F)(F)F
InChIInChI=1S/C13H21F3N2/c1-2-3-4-5-6-7-9-18-10-8-17-12(18)11-13(14,15)16/h8,10H,2-7,9,11H2,1H3
InChIKeyQCNZGXGJBCKOKH-UHFFFAOYSA-N
XLogP4.35
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 54.35
H-Bond Donors ≤ 50
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 1-octyl-2-(2,2,2-trifluoroethyl)imidazole?
The IUPAC name of 1-octyl-2-(2,2,2-trifluoroethyl)imidazole (CID 69095148) is 1-octyl-2-(2,2,2-trifluoroethyl)imidazole.
What is the SMILES notation for 1-octyl-2-(2,2,2-trifluoroethyl)imidazole?
The canonical SMILES for 1-octyl-2-(2,2,2-trifluoroethyl)imidazole is CCCCCCCCn1ccnc1CC(F)(F)F.
What is the InChIKey of 1-octyl-2-(2,2,2-trifluoroethyl)imidazole?
The InChIKey is QCNZGXGJBCKOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2/c1-2-3-4-5-6-7-9-18-10-8-17-12(18)11-13(14,15)16/h8,10H,2-7,9,11H2,1H3.
What are the key properties of 1-octyl-2-(2,2,2-trifluoroethyl)imidazole?
1-octyl-2-(2,2,2-trifluoroethyl)imidazole has a molecular weight of 262.32 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-2-(2,2,2-trifluoroethyl)imidazole is sourced from PubChem (CID 69095148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).