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

C13H23F4N2O2+ — CID 22002616

IUPAC1,3-dibutyl-2-fluoro-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate
SMILESCCCC[N+]1=C(F)[NH+](CCCC)CC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C11H22FN2.C2HF3O2/c1-3-5-7-13-9-10-14(11(13)12)8-6-4-2;3-2(4,5)1(6)7/h3-10H2,1-2H3;(H,6,7)/q+1;
InChIKeyLETSGUIGJKZPKP-UHFFFAOYSA-N
MW315.33 g/mol
LogP0.12
Rot. Bonds6

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

1,3-dibutyl-2-fluoro-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate (PubChem CID 22002616) has the molecular formula C13H23F4N2O2+ and a molecular weight of 315.33 g/mol. Its IUPAC name is 1,3-dibutyl-2-fluoro-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1,3-dibutyl-2-fluoro-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate
PubChem CID22002616
Molecular FormulaC13H23F4N2O2+
Molecular Weight315.33 g/mol
Exact Mass315.17
IUPAC Name1,3-dibutyl-2-fluoro-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate
SMILESCCCC[N+]1=C(F)[NH+](CCCC)CC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C11H22FN2.C2HF3O2/c1-3-5-7-13-9-10-14(11(13)12)8-6-4-2;3-2(4,5)1(6)7/h3-10H2,1-2H3;(H,6,7)/q+1;
InChIKeyLETSGUIGJKZPKP-UHFFFAOYSA-N
XLogP0.12
TPSA47.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,3-dibutyl-2-fluoro-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate with MolForge

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Related Compounds

(1,3-Dibutyl-2-fluoro-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate
CID 57267265
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
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-dipentyl-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate
CID 22002622
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
1,3-diethyl-2-fluoro-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate
CID 22002628

Frequently Asked Questions

What is the IUPAC name of 1,3-dibutyl-2-fluoro-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate?
The IUPAC name of 1,3-dibutyl-2-fluoro-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate (CID 22002616) is 1,3-dibutyl-2-fluoro-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate.
What is the SMILES notation for 1,3-dibutyl-2-fluoro-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate?
The canonical SMILES for 1,3-dibutyl-2-fluoro-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate is CCCC[N+]1=C(F)[NH+](CCCC)CC1.O=C([O-])C(F)(F)F.
What is the InChIKey of 1,3-dibutyl-2-fluoro-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate?
The InChIKey is LETSGUIGJKZPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22FN2.C2HF3O2/c1-3-5-7-13-9-10-14(11(13)12)8-6-4-2;3-2(4,5)1(6)7/h3-10H2,1-2H3;(H,6,7)/q+1;.
What are the key properties of 1,3-dibutyl-2-fluoro-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate?
1,3-dibutyl-2-fluoro-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate has a molecular weight of 315.33 g/mol, XLogP of 0.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutyl-2-fluoro-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate is sourced from PubChem (CID 22002616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).