2-fluoro-1,3-di(propan-2-yl)-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate

C11H19F4N2O2+ — CID 22002626

IUPAC2-fluoro-1,3-di(propan-2-yl)-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate
SMILESCC(C)[N+]1=C(F)[NH+](C(C)C)CC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C9H18FN2.C2HF3O2/c1-7(2)11-5-6-12(8(3)4)9(11)10;3-2(4,5)1(6)7/h7-8H,5-6H2,1-4H3;(H,6,7)/q+1;
InChIKeyPBIFRKPXOIPPDY-UHFFFAOYSA-N
MW287.28 g/mol
LogP-0.66
Rot. Bonds2

About 2-fluoro-1,3-di(propan-2-yl)-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate

2-fluoro-1,3-di(propan-2-yl)-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate (PubChem CID 22002626) has the molecular formula C11H19F4N2O2+ and a molecular weight of 287.28 g/mol. Its IUPAC name is 2-fluoro-1,3-di(propan-2-yl)-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-fluoro-1,3-di(propan-2-yl)-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate
PubChem CID22002626
Molecular FormulaC11H19F4N2O2+
Molecular Weight287.28 g/mol
Exact Mass287.14
IUPAC Name2-fluoro-1,3-di(propan-2-yl)-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate
SMILESCC(C)[N+]1=C(F)[NH+](C(C)C)CC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C9H18FN2.C2HF3O2/c1-7(2)11-5-6-12(8(3)4)9(11)10;3-2(4,5)1(6)7/h7-8H,5-6H2,1-4H3;(H,6,7)/q+1;
InChIKeyPBIFRKPXOIPPDY-UHFFFAOYSA-N
XLogP-0.66
TPSA47.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 5-0.66
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1,3-di(propan-2-yl)-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate?
The IUPAC name of 2-fluoro-1,3-di(propan-2-yl)-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate (CID 22002626) is 2-fluoro-1,3-di(propan-2-yl)-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-fluoro-1,3-di(propan-2-yl)-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate?
The canonical SMILES for 2-fluoro-1,3-di(propan-2-yl)-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate is CC(C)[N+]1=C(F)[NH+](C(C)C)CC1.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-fluoro-1,3-di(propan-2-yl)-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate?
The InChIKey is PBIFRKPXOIPPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18FN2.C2HF3O2/c1-7(2)11-5-6-12(8(3)4)9(11)10;3-2(4,5)1(6)7/h7-8H,5-6H2,1-4H3;(H,6,7)/q+1;.
What are the key properties of 2-fluoro-1,3-di(propan-2-yl)-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate?
2-fluoro-1,3-di(propan-2-yl)-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate has a molecular weight of 287.28 g/mol, XLogP of -0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1,3-di(propan-2-yl)-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate is sourced from PubChem (CID 22002626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).