2-fluoro-1,3-dipentyl-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate

C15H26F4N2O2 — CID 70243068

IUPAC2-fluoro-1,3-dipentyl-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate
SMILESCCCCCN1CC[N+](CCCCC)=C1F.O=C([O-])C(F)(F)F
InChIInChI=1S/C13H26FN2.C2HF3O2/c1-3-5-7-9-15-11-12-16(13(15)14)10-8-6-4-2;3-2(4,5)1(6)7/h3-12H2,1-2H3;(H,6,7)/q+1;/p-1
InChIKeyZHQNMWCDFQUAQJ-UHFFFAOYSA-M
MW342.38 g/mol
LogP2.32
Rot. Bonds8

About 2-fluoro-1,3-dipentyl-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate

2-fluoro-1,3-dipentyl-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate (PubChem CID 70243068) has the molecular formula C15H26F4N2O2 and a molecular weight of 342.38 g/mol. Its IUPAC name is 2-fluoro-1,3-dipentyl-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-fluoro-1,3-dipentyl-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate
PubChem CID70243068
Molecular FormulaC15H26F4N2O2
Molecular Weight342.38 g/mol
Exact Mass342.19
IUPAC Name2-fluoro-1,3-dipentyl-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate
SMILESCCCCCN1CC[N+](CCCCC)=C1F.O=C([O-])C(F)(F)F
InChIInChI=1S/C13H26FN2.C2HF3O2/c1-3-5-7-9-15-11-12-16(13(15)14)10-8-6-4-2;3-2(4,5)1(6)7/h3-12H2,1-2H3;(H,6,7)/q+1;/p-1
InChIKeyZHQNMWCDFQUAQJ-UHFFFAOYSA-M
XLogP2.32
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

CID 57025247
CID 57025247
CID 57095004
CID 57095004
CID 57105363
CID 57105363
CID 57267265
CID 57267265
CID 70238749
CID 70238749
CID 70241488
CID 70241488
CID 70241541
CID 70241541
CID 70243175
CID 70243175
CID 70244087
CID 70244087
CID 22002616
CID 22002616
CID 22002618
CID 22002618
CID 22002622
CID 22002622

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1,3-dipentyl-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate?
The IUPAC name of 2-fluoro-1,3-dipentyl-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate (CID 70243068) is 2-fluoro-1,3-dipentyl-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-fluoro-1,3-dipentyl-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 2-fluoro-1,3-dipentyl-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate is CCCCCN1CC[N+](CCCCC)=C1F.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-fluoro-1,3-dipentyl-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate?
The InChIKey is ZHQNMWCDFQUAQJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H26FN2.C2HF3O2/c1-3-5-7-9-15-11-12-16(13(15)14)10-8-6-4-2;3-2(4,5)1(6)7/h3-12H2,1-2H3;(H,6,7)/q+1;/p-1.
What are the key properties of 2-fluoro-1,3-dipentyl-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate?
2-fluoro-1,3-dipentyl-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate has a molecular weight of 342.38 g/mol, XLogP of 2.32, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1,3-dipentyl-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 70243068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).