1-oct-7-enyl-3-(2,2,2-trifluoroethyl)imidazol-3-ium

C13H20F3N2+ — CID 87213149

IUPAC1-oct-7-enyl-3-(2,2,2-trifluoroethyl)imidazol-3-ium
SMILESC=CCCCCCCn1cc[n+](CC(F)(F)F)c1
InChIInChI=1S/C13H20F3N2/c1-2-3-4-5-6-7-8-17-9-10-18(12-17)11-13(14,15)16/h2,9-10,12H,1,3-8,11H2/q+1
InChIKeyRFWSBTYZHYJTSC-UHFFFAOYSA-N
MW261.31 g/mol
LogP3.47
Rot. Bonds8

About 1-oct-7-enyl-3-(2,2,2-trifluoroethyl)imidazol-3-ium

1-oct-7-enyl-3-(2,2,2-trifluoroethyl)imidazol-3-ium (PubChem CID 87213149) has the molecular formula C13H20F3N2+ and a molecular weight of 261.31 g/mol. Its IUPAC name is 1-oct-7-enyl-3-(2,2,2-trifluoroethyl)imidazol-3-ium.

Molecular Properties

Compound Name1-oct-7-enyl-3-(2,2,2-trifluoroethyl)imidazol-3-ium
PubChem CID87213149
Molecular FormulaC13H20F3N2+
Molecular Weight261.31 g/mol
Exact Mass261.16
IUPAC Name1-oct-7-enyl-3-(2,2,2-trifluoroethyl)imidazol-3-ium
SMILESC=CCCCCCCn1cc[n+](CC(F)(F)F)c1
InChIInChI=1S/C13H20F3N2/c1-2-3-4-5-6-7-8-17-9-10-18(12-17)11-13(14,15)16/h2,9-10,12H,1,3-8,11H2/q+1
InChIKeyRFWSBTYZHYJTSC-UHFFFAOYSA-N
XLogP3.47
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-oct-7-enyl-3-(2,2,2-trifluoroethyl)imidazol-3-ium?
The IUPAC name of 1-oct-7-enyl-3-(2,2,2-trifluoroethyl)imidazol-3-ium (CID 87213149) is 1-oct-7-enyl-3-(2,2,2-trifluoroethyl)imidazol-3-ium.
What is the SMILES notation for 1-oct-7-enyl-3-(2,2,2-trifluoroethyl)imidazol-3-ium?
The canonical SMILES for 1-oct-7-enyl-3-(2,2,2-trifluoroethyl)imidazol-3-ium is C=CCCCCCCn1cc[n+](CC(F)(F)F)c1.
What is the InChIKey of 1-oct-7-enyl-3-(2,2,2-trifluoroethyl)imidazol-3-ium?
The InChIKey is RFWSBTYZHYJTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N2/c1-2-3-4-5-6-7-8-17-9-10-18(12-17)11-13(14,15)16/h2,9-10,12H,1,3-8,11H2/q+1.
What are the key properties of 1-oct-7-enyl-3-(2,2,2-trifluoroethyl)imidazol-3-ium?
1-oct-7-enyl-3-(2,2,2-trifluoroethyl)imidazol-3-ium has a molecular weight of 261.31 g/mol, XLogP of 3.47, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oct-7-enyl-3-(2,2,2-trifluoroethyl)imidazol-3-ium is sourced from PubChem (CID 87213149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).