2-fluoro-1,3-dipentyl-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate

C15H27F4N2O2+ — CID 22002622

IUPAC2-fluoro-1,3-dipentyl-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate
SMILESCCCCC[N+]1=C(F)[NH+](CCCCC)CC1.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;
InChIKeyZHQNMWCDFQUAQJ-UHFFFAOYSA-N
MW343.39 g/mol
LogP0.90
Rot. Bonds8

About 2-fluoro-1,3-dipentyl-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate

2-fluoro-1,3-dipentyl-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate (PubChem CID 22002622) has the molecular formula C15H27F4N2O2+ and a molecular weight of 343.39 g/mol. Its IUPAC name is 2-fluoro-1,3-dipentyl-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-fluoro-1,3-dipentyl-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate
PubChem CID22002622
Molecular FormulaC15H27F4N2O2+
Molecular Weight343.39 g/mol
Exact Mass343.20
IUPAC Name2-fluoro-1,3-dipentyl-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate
SMILESCCCCC[N+]1=C(F)[NH+](CCCCC)CC1.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;
InChIKeyZHQNMWCDFQUAQJ-UHFFFAOYSA-N
XLogP0.90
TPSA47.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

(2-Fluoro-1,3-dipentyl-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate
CID 57095004
2-Fluoro-1,3-dihexyl-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate
CID 70241488
2-Fluoro-1,3-dipropyl-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate
CID 70241541
2-Fluoro-1,3-dipentyl-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate
CID 70243068
1,3-Dibutyl-2-fluoro-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate
CID 70244087
1-propyl-4,5-dihydro-1H-imidazol-1-ium;2,2,2-trifluoroacetate
CID 142707336
N-butyl-N-propyl-4,5-dihydro-1H-imidazol-2-amine;2,2,2-trifluoroacetic acid
CID 161637423
1,3-dibutyl-2-fluoro-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate
CID 22002616
2-fluoro-1,3-dihexyl-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate
CID 22002618
2-fluoro-1,3-dimethyl-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate
CID 22002620
2-fluoro-1,3-dipropyl-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate
CID 22002624
2-fluoro-1,3-di(propan-2-yl)-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate
CID 22002626

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1,3-dipentyl-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate?
The IUPAC name of 2-fluoro-1,3-dipentyl-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate (CID 22002622) is 2-fluoro-1,3-dipentyl-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-fluoro-1,3-dipentyl-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate?
The canonical SMILES for 2-fluoro-1,3-dipentyl-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate is CCCCC[N+]1=C(F)[NH+](CCCCC)CC1.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-fluoro-1,3-dipentyl-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate?
The InChIKey is ZHQNMWCDFQUAQJ-UHFFFAOYSA-N. 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;.
What are the key properties of 2-fluoro-1,3-dipentyl-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate?
2-fluoro-1,3-dipentyl-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate has a molecular weight of 343.39 g/mol, XLogP of 0.90, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1,3-dipentyl-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate is sourced from PubChem (CID 22002622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).