2,2,2-trifluoroethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate

C9H12F3NO2 — CID 115766531

IUPAC2,2,2-trifluoroethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1=CCN(C(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C9H12F3NO2/c1-7-2-4-13(5-3-7)8(14)15-6-9(10,11)12/h2H,3-6H2,1H3
InChIKeyXLCSVFGZGGMUEZ-UHFFFAOYSA-N
MW223.19 g/mol
LogP2.34
Rot. Bonds1

About 2,2,2-trifluoroethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate

2,2,2-trifluoroethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 115766531) has the molecular formula C9H12F3NO2 and a molecular weight of 223.19 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID115766531
Molecular FormulaC9H12F3NO2
Molecular Weight223.19 g/mol
Exact Mass223.08
IUPAC Name2,2,2-trifluoroethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1=CCN(C(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C9H12F3NO2/c1-7-2-4-13(5-3-7)8(14)15-6-9(10,11)12/h2H,3-6H2,1H3
InChIKeyXLCSVFGZGGMUEZ-UHFFFAOYSA-N
XLogP2.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 115766531) is 2,2,2-trifluoroethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate is CC1=CCN(C(=O)OCC(F)(F)F)CC1.
What is the InChIKey of 2,2,2-trifluoroethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is XLCSVFGZGGMUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO2/c1-7-2-4-13(5-3-7)8(14)15-6-9(10,11)12/h2H,3-6H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
2,2,2-trifluoroethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 223.19 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 115766531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).