3-(1H-imidazol-3-ium-3-yl)propan-1-ol;2,2,2-trifluoroacetate

C8H11F3N2O3 — CID 176903749

IUPAC3-(1H-imidazol-3-ium-3-yl)propan-1-ol;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.OCCC[n+]1cc[nH]c1
InChIInChI=1S/C6H10N2O.C2HF3O2/c9-5-1-3-8-4-2-7-6-8;3-2(4,5)1(6)7/h2,4,6,9H,1,3,5H2;(H,6,7)
InChIKeyVABMQFPCTIAOIJ-UHFFFAOYSA-N
MW240.18 g/mol
LogP-1.02
Rot. Bonds3

About 3-(1H-imidazol-3-ium-3-yl)propan-1-ol;2,2,2-trifluoroacetate

3-(1H-imidazol-3-ium-3-yl)propan-1-ol;2,2,2-trifluoroacetate (PubChem CID 176903749) has the molecular formula C8H11F3N2O3 and a molecular weight of 240.18 g/mol. Its IUPAC name is 3-(1H-imidazol-3-ium-3-yl)propan-1-ol;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-(1H-imidazol-3-ium-3-yl)propan-1-ol;2,2,2-trifluoroacetate
PubChem CID176903749
Molecular FormulaC8H11F3N2O3
Molecular Weight240.18 g/mol
Exact Mass240.07
IUPAC Name3-(1H-imidazol-3-ium-3-yl)propan-1-ol;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.OCCC[n+]1cc[nH]c1
InChIInChI=1S/C6H10N2O.C2HF3O2/c9-5-1-3-8-4-2-7-6-8;3-2(4,5)1(6)7/h2,4,6,9H,1,3,5H2;(H,6,7)
InChIKeyVABMQFPCTIAOIJ-UHFFFAOYSA-N
XLogP-1.02
TPSA80.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.18
LogP ≤ 5-1.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-(1H-imidazol-3-ium-3-yl)propan-1-ol;2,2,2-trifluoroacetate?
The IUPAC name of 3-(1H-imidazol-3-ium-3-yl)propan-1-ol;2,2,2-trifluoroacetate (CID 176903749) is 3-(1H-imidazol-3-ium-3-yl)propan-1-ol;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-(1H-imidazol-3-ium-3-yl)propan-1-ol;2,2,2-trifluoroacetate?
The canonical SMILES for 3-(1H-imidazol-3-ium-3-yl)propan-1-ol;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.OCCC[n+]1cc[nH]c1.
What is the InChIKey of 3-(1H-imidazol-3-ium-3-yl)propan-1-ol;2,2,2-trifluoroacetate?
The InChIKey is VABMQFPCTIAOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O.C2HF3O2/c9-5-1-3-8-4-2-7-6-8;3-2(4,5)1(6)7/h2,4,6,9H,1,3,5H2;(H,6,7).
What are the key properties of 3-(1H-imidazol-3-ium-3-yl)propan-1-ol;2,2,2-trifluoroacetate?
3-(1H-imidazol-3-ium-3-yl)propan-1-ol;2,2,2-trifluoroacetate has a molecular weight of 240.18 g/mol, XLogP of -1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-3-ium-3-yl)propan-1-ol;2,2,2-trifluoroacetate is sourced from PubChem (CID 176903749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).