[(1R)-2,2,2-trifluoro-1-(1-oxidopyridin-1-ium-4-yl)ethyl] acetate

C9H8F3NO3 — CID 129389511

IUPAC[(1R)-2,2,2-trifluoro-1-(1-oxidopyridin-1-ium-4-yl)ethyl] acetate
SMILESCC(=O)O[C@H](c1cc[n+]([O-])cc1)C(F)(F)F
InChIInChI=1S/C9H8F3NO3/c1-6(14)16-8(9(10,11)12)7-2-4-13(15)5-3-7/h2-5,8H,1H3/t8-/m1/s1
InChIKeyVPKVZDCPFANUTO-MRVPVSSYSA-N
MW235.16 g/mol
LogP1.49
Rot. Bonds2

About [(1R)-2,2,2-trifluoro-1-(1-oxidopyridin-1-ium-4-yl)ethyl] acetate

[(1R)-2,2,2-trifluoro-1-(1-oxidopyridin-1-ium-4-yl)ethyl] acetate (PubChem CID 129389511) has the molecular formula C9H8F3NO3 and a molecular weight of 235.16 g/mol. Its IUPAC name is [(1R)-2,2,2-trifluoro-1-(1-oxidopyridin-1-ium-4-yl)ethyl] acetate.

Molecular Properties

Compound Name[(1R)-2,2,2-trifluoro-1-(1-oxidopyridin-1-ium-4-yl)ethyl] acetate
PubChem CID129389511
Molecular FormulaC9H8F3NO3
Molecular Weight235.16 g/mol
Exact Mass235.05
IUPAC Name[(1R)-2,2,2-trifluoro-1-(1-oxidopyridin-1-ium-4-yl)ethyl] acetate
SMILESCC(=O)O[C@H](c1cc[n+]([O-])cc1)C(F)(F)F
InChIInChI=1S/C9H8F3NO3/c1-6(14)16-8(9(10,11)12)7-2-4-13(15)5-3-7/h2-5,8H,1H3/t8-/m1/s1
InChIKeyVPKVZDCPFANUTO-MRVPVSSYSA-N
XLogP1.49
TPSA53.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.16
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2,2,2-trifluoro-1-(1-oxidopyridin-1-ium-4-yl)ethyl] acetate?
The IUPAC name of [(1R)-2,2,2-trifluoro-1-(1-oxidopyridin-1-ium-4-yl)ethyl] acetate (CID 129389511) is [(1R)-2,2,2-trifluoro-1-(1-oxidopyridin-1-ium-4-yl)ethyl] acetate.
What is the SMILES notation for [(1R)-2,2,2-trifluoro-1-(1-oxidopyridin-1-ium-4-yl)ethyl] acetate?
The canonical SMILES for [(1R)-2,2,2-trifluoro-1-(1-oxidopyridin-1-ium-4-yl)ethyl] acetate is CC(=O)O[C@H](c1cc[n+]([O-])cc1)C(F)(F)F.
What is the InChIKey of [(1R)-2,2,2-trifluoro-1-(1-oxidopyridin-1-ium-4-yl)ethyl] acetate?
The InChIKey is VPKVZDCPFANUTO-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H8F3NO3/c1-6(14)16-8(9(10,11)12)7-2-4-13(15)5-3-7/h2-5,8H,1H3/t8-/m1/s1.
What are the key properties of [(1R)-2,2,2-trifluoro-1-(1-oxidopyridin-1-ium-4-yl)ethyl] acetate?
[(1R)-2,2,2-trifluoro-1-(1-oxidopyridin-1-ium-4-yl)ethyl] acetate has a molecular weight of 235.16 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2,2,2-trifluoro-1-(1-oxidopyridin-1-ium-4-yl)ethyl] acetate is sourced from PubChem (CID 129389511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).