1-methyl-2-[2,2,2-trifluoro-1-[methyl(prop-2-ynyl)amino]ethyl]-2H-pyridine-3,4-diol

C12H15F3N2O2 — CID 90340109

IUPAC1-methyl-2-[2,2,2-trifluoro-1-[methyl(prop-2-ynyl)amino]ethyl]-2H-pyridine-3,4-diol
SMILESC#CCN(C)C(C1C(O)=C(O)C=CN1C)C(F)(F)F
InChIInChI=1S/C12H15F3N2O2/c1-4-6-17(3)11(12(13,14)15)9-10(19)8(18)5-7-16(9)2/h1,5,7,9,11,18-19H,6H2,2-3H3
InChIKeyIRVGCTWKRKNSON-UHFFFAOYSA-N
MW276.26 g/mol
LogP1.64
Rot. Bonds3

About 1-methyl-2-[2,2,2-trifluoro-1-[methyl(prop-2-ynyl)amino]ethyl]-2H-pyridine-3,4-diol

1-methyl-2-[2,2,2-trifluoro-1-[methyl(prop-2-ynyl)amino]ethyl]-2H-pyridine-3,4-diol (PubChem CID 90340109) has the molecular formula C12H15F3N2O2 and a molecular weight of 276.26 g/mol. Its IUPAC name is 1-methyl-2-[2,2,2-trifluoro-1-[methyl(prop-2-ynyl)amino]ethyl]-2H-pyridine-3,4-diol.

Molecular Properties

Compound Name1-methyl-2-[2,2,2-trifluoro-1-[methyl(prop-2-ynyl)amino]ethyl]-2H-pyridine-3,4-diol
PubChem CID90340109
Molecular FormulaC12H15F3N2O2
Molecular Weight276.26 g/mol
Exact Mass276.11
IUPAC Name1-methyl-2-[2,2,2-trifluoro-1-[methyl(prop-2-ynyl)amino]ethyl]-2H-pyridine-3,4-diol
SMILESC#CCN(C)C(C1C(O)=C(O)C=CN1C)C(F)(F)F
InChIInChI=1S/C12H15F3N2O2/c1-4-6-17(3)11(12(13,14)15)9-10(19)8(18)5-7-16(9)2/h1,5,7,9,11,18-19H,6H2,2-3H3
InChIKeyIRVGCTWKRKNSON-UHFFFAOYSA-N
XLogP1.64
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[2,2,2-trifluoro-1-[methyl(prop-2-ynyl)amino]ethyl]-2H-pyridine-3,4-diol?
The IUPAC name of 1-methyl-2-[2,2,2-trifluoro-1-[methyl(prop-2-ynyl)amino]ethyl]-2H-pyridine-3,4-diol (CID 90340109) is 1-methyl-2-[2,2,2-trifluoro-1-[methyl(prop-2-ynyl)amino]ethyl]-2H-pyridine-3,4-diol.
What is the SMILES notation for 1-methyl-2-[2,2,2-trifluoro-1-[methyl(prop-2-ynyl)amino]ethyl]-2H-pyridine-3,4-diol?
The canonical SMILES for 1-methyl-2-[2,2,2-trifluoro-1-[methyl(prop-2-ynyl)amino]ethyl]-2H-pyridine-3,4-diol is C#CCN(C)C(C1C(O)=C(O)C=CN1C)C(F)(F)F.
What is the InChIKey of 1-methyl-2-[2,2,2-trifluoro-1-[methyl(prop-2-ynyl)amino]ethyl]-2H-pyridine-3,4-diol?
The InChIKey is IRVGCTWKRKNSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2/c1-4-6-17(3)11(12(13,14)15)9-10(19)8(18)5-7-16(9)2/h1,5,7,9,11,18-19H,6H2,2-3H3.
What are the key properties of 1-methyl-2-[2,2,2-trifluoro-1-[methyl(prop-2-ynyl)amino]ethyl]-2H-pyridine-3,4-diol?
1-methyl-2-[2,2,2-trifluoro-1-[methyl(prop-2-ynyl)amino]ethyl]-2H-pyridine-3,4-diol has a molecular weight of 276.26 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[2,2,2-trifluoro-1-[methyl(prop-2-ynyl)amino]ethyl]-2H-pyridine-3,4-diol is sourced from PubChem (CID 90340109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).