1-(2,2,2-trifluoroethyl)-3H-imidazo[1,2-a]pyridin-4-ium-2-one chloride

C9H8ClF3N2O — CID 146547618

IUPAC1-(2,2,2-trifluoroethyl)-3H-imidazo[1,2-a]pyridin-4-ium-2-one chloride
SMILESO=C1C[n+]2ccccc2N1CC(F)(F)F.[Cl-]
InChIInChI=1S/C9H8F3N2O.ClH/c10-9(11,12)6-14-7-3-1-2-4-13(7)5-8(14)15;/h1-4H,5-6H2;1H/q+1;/p-1
InChIKeyWYDYAHPAEVMCMH-UHFFFAOYSA-M
MW252.62 g/mol
LogP-2.11
Rot. Bonds1

About 1-(2,2,2-trifluoroethyl)-3H-imidazo[1,2-a]pyridin-4-ium-2-one chloride

1-(2,2,2-trifluoroethyl)-3H-imidazo[1,2-a]pyridin-4-ium-2-one chloride (PubChem CID 146547618) has the molecular formula C9H8ClF3N2O and a molecular weight of 252.62 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethyl)-3H-imidazo[1,2-a]pyridin-4-ium-2-one chloride.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethyl)-3H-imidazo[1,2-a]pyridin-4-ium-2-one chloride
PubChem CID146547618
Molecular FormulaC9H8ClF3N2O
Molecular Weight252.62 g/mol
Exact Mass252.03
IUPAC Name1-(2,2,2-trifluoroethyl)-3H-imidazo[1,2-a]pyridin-4-ium-2-one chloride
SMILESO=C1C[n+]2ccccc2N1CC(F)(F)F.[Cl-]
InChIInChI=1S/C9H8F3N2O.ClH/c10-9(11,12)6-14-7-3-1-2-4-13(7)5-8(14)15;/h1-4H,5-6H2;1H/q+1;/p-1
InChIKeyWYDYAHPAEVMCMH-UHFFFAOYSA-M
XLogP-2.11
TPSA24.19 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.62
LogP ≤ 5-2.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-(2,2,2-trifluoroethyl)-3H-imidazo[1,2-a]pyridin-4-ium-2-one chloride?
The IUPAC name of 1-(2,2,2-trifluoroethyl)-3H-imidazo[1,2-a]pyridin-4-ium-2-one chloride (CID 146547618) is 1-(2,2,2-trifluoroethyl)-3H-imidazo[1,2-a]pyridin-4-ium-2-one chloride.
What is the SMILES notation for 1-(2,2,2-trifluoroethyl)-3H-imidazo[1,2-a]pyridin-4-ium-2-one chloride?
The canonical SMILES for 1-(2,2,2-trifluoroethyl)-3H-imidazo[1,2-a]pyridin-4-ium-2-one chloride is O=C1C[n+]2ccccc2N1CC(F)(F)F.[Cl-].
What is the InChIKey of 1-(2,2,2-trifluoroethyl)-3H-imidazo[1,2-a]pyridin-4-ium-2-one chloride?
The InChIKey is WYDYAHPAEVMCMH-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8F3N2O.ClH/c10-9(11,12)6-14-7-3-1-2-4-13(7)5-8(14)15;/h1-4H,5-6H2;1H/q+1;/p-1.
What are the key properties of 1-(2,2,2-trifluoroethyl)-3H-imidazo[1,2-a]pyridin-4-ium-2-one chloride?
1-(2,2,2-trifluoroethyl)-3H-imidazo[1,2-a]pyridin-4-ium-2-one chloride has a molecular weight of 252.62 g/mol, XLogP of -2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethyl)-3H-imidazo[1,2-a]pyridin-4-ium-2-one chloride is sourced from PubChem (CID 146547618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).