2-fluoro-1-methyl-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazol-1-ium

C7H6F7N2O+ — CID 87104932

IUPAC2-fluoro-1-methyl-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazol-1-ium
SMILESC[n+]1ccn(C(F)(F)C(F)OC(F)(F)F)c1F
InChIInChI=1S/C7H6F7N2O/c1-15-2-3-16(5(15)9)6(10,11)4(8)17-7(12,13)14/h2-4H,1H3/q+1
InChIKeyPGXQTFWVXRXFTP-UHFFFAOYSA-N
MW267.12 g/mol
LogP1.83
Rot. Bonds3

About 2-fluoro-1-methyl-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazol-1-ium

2-fluoro-1-methyl-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazol-1-ium (PubChem CID 87104932) has the molecular formula C7H6F7N2O+ and a molecular weight of 267.12 g/mol. Its IUPAC name is 2-fluoro-1-methyl-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazol-1-ium.

Molecular Properties

Compound Name2-fluoro-1-methyl-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazol-1-ium
PubChem CID87104932
Molecular FormulaC7H6F7N2O+
Molecular Weight267.12 g/mol
Exact Mass267.04
IUPAC Name2-fluoro-1-methyl-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazol-1-ium
SMILESC[n+]1ccn(C(F)(F)C(F)OC(F)(F)F)c1F
InChIInChI=1S/C7H6F7N2O/c1-15-2-3-16(5(15)9)6(10,11)4(8)17-7(12,13)14/h2-4H,1H3/q+1
InChIKeyPGXQTFWVXRXFTP-UHFFFAOYSA-N
XLogP1.83
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.12
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-fluoro-1-methyl-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazol-1-ium?
The IUPAC name of 2-fluoro-1-methyl-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazol-1-ium (CID 87104932) is 2-fluoro-1-methyl-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazol-1-ium.
What is the SMILES notation for 2-fluoro-1-methyl-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazol-1-ium?
The canonical SMILES for 2-fluoro-1-methyl-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazol-1-ium is C[n+]1ccn(C(F)(F)C(F)OC(F)(F)F)c1F.
What is the InChIKey of 2-fluoro-1-methyl-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazol-1-ium?
The InChIKey is PGXQTFWVXRXFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F7N2O/c1-15-2-3-16(5(15)9)6(10,11)4(8)17-7(12,13)14/h2-4H,1H3/q+1.
What are the key properties of 2-fluoro-1-methyl-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazol-1-ium?
2-fluoro-1-methyl-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazol-1-ium has a molecular weight of 267.12 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-methyl-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazol-1-ium is sourced from PubChem (CID 87104932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).