2,2-difluoroethyl 4-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxylate

C12H19F2NO2 — CID 121450229

IUPAC2,2-difluoroethyl 4-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)C1=CCN(C(=O)OCC(F)F)CC1
InChIInChI=1S/C12H19F2NO2/c1-12(2,3)9-4-6-15(7-5-9)11(16)17-8-10(13)14/h4,10H,5-8H2,1-3H3
InChIKeyNCGVYGSRNAOTGY-UHFFFAOYSA-N
MW247.28 g/mol
LogP3.07
Rot. Bonds2

About 2,2-difluoroethyl 4-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxylate

2,2-difluoroethyl 4-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 121450229) has the molecular formula C12H19F2NO2 and a molecular weight of 247.28 g/mol. Its IUPAC name is 2,2-difluoroethyl 4-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Name2,2-difluoroethyl 4-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID121450229
Molecular FormulaC12H19F2NO2
Molecular Weight247.28 g/mol
Exact Mass247.14
IUPAC Name2,2-difluoroethyl 4-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)C1=CCN(C(=O)OCC(F)F)CC1
InChIInChI=1S/C12H19F2NO2/c1-12(2,3)9-4-6-15(7-5-9)11(16)17-8-10(13)14/h4,10H,5-8H2,1-3H3
InChIKeyNCGVYGSRNAOTGY-UHFFFAOYSA-N
XLogP3.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 53.07
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-difluoroethyl 4-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of 2,2-difluoroethyl 4-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 121450229) is 2,2-difluoroethyl 4-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for 2,2-difluoroethyl 4-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for 2,2-difluoroethyl 4-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)C1=CCN(C(=O)OCC(F)F)CC1.
What is the InChIKey of 2,2-difluoroethyl 4-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is NCGVYGSRNAOTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO2/c1-12(2,3)9-4-6-15(7-5-9)11(16)17-8-10(13)14/h4,10H,5-8H2,1-3H3.
What are the key properties of 2,2-difluoroethyl 4-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxylate?
2,2-difluoroethyl 4-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 247.28 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl 4-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 121450229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).