1-methyl-3-(4,5,5-trifluoropent-4-enyl)imidazol-1-ium

C9H12F3N2+ — CID 86612805

IUPAC1-methyl-3-(4,5,5-trifluoropent-4-enyl)imidazol-1-ium
SMILESC[n+]1ccn(CCCC(F)=C(F)F)c1
InChIInChI=1S/C9H12F3N2/c1-13-5-6-14(7-13)4-2-3-8(10)9(11)12/h5-7H,2-4H2,1H3/q+1
InChIKeyJTAXDPHFKLHJEG-UHFFFAOYSA-N
MW205.20 g/mol
LogP2.17
Rot. Bonds4

About 1-methyl-3-(4,5,5-trifluoropent-4-enyl)imidazol-1-ium

1-methyl-3-(4,5,5-trifluoropent-4-enyl)imidazol-1-ium (PubChem CID 86612805) has the molecular formula C9H12F3N2+ and a molecular weight of 205.20 g/mol. Its IUPAC name is 1-methyl-3-(4,5,5-trifluoropent-4-enyl)imidazol-1-ium.

Molecular Properties

Compound Name1-methyl-3-(4,5,5-trifluoropent-4-enyl)imidazol-1-ium
PubChem CID86612805
Molecular FormulaC9H12F3N2+
Molecular Weight205.20 g/mol
Exact Mass205.09
IUPAC Name1-methyl-3-(4,5,5-trifluoropent-4-enyl)imidazol-1-ium
SMILESC[n+]1ccn(CCCC(F)=C(F)F)c1
InChIInChI=1S/C9H12F3N2/c1-13-5-6-14(7-13)4-2-3-8(10)9(11)12/h5-7H,2-4H2,1H3/q+1
InChIKeyJTAXDPHFKLHJEG-UHFFFAOYSA-N
XLogP2.17
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.20
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(4,5,5-trifluoropent-4-enyl)imidazol-1-ium?
The IUPAC name of 1-methyl-3-(4,5,5-trifluoropent-4-enyl)imidazol-1-ium (CID 86612805) is 1-methyl-3-(4,5,5-trifluoropent-4-enyl)imidazol-1-ium.
What is the SMILES notation for 1-methyl-3-(4,5,5-trifluoropent-4-enyl)imidazol-1-ium?
The canonical SMILES for 1-methyl-3-(4,5,5-trifluoropent-4-enyl)imidazol-1-ium is C[n+]1ccn(CCCC(F)=C(F)F)c1.
What is the InChIKey of 1-methyl-3-(4,5,5-trifluoropent-4-enyl)imidazol-1-ium?
The InChIKey is JTAXDPHFKLHJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N2/c1-13-5-6-14(7-13)4-2-3-8(10)9(11)12/h5-7H,2-4H2,1H3/q+1.
What are the key properties of 1-methyl-3-(4,5,5-trifluoropent-4-enyl)imidazol-1-ium?
1-methyl-3-(4,5,5-trifluoropent-4-enyl)imidazol-1-ium has a molecular weight of 205.20 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(4,5,5-trifluoropent-4-enyl)imidazol-1-ium is sourced from PubChem (CID 86612805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).