4-tert-butyl-1-ethyl-3,3-difluoro-2,6-dihydropyridine;ethane

C13H25F2N — CID 177353445

IUPAC4-tert-butyl-1-ethyl-3,3-difluoro-2,6-dihydropyridine;ethane
SMILESCC.CCN1CC=C(C(C)(C)C)C(F)(F)C1
InChIInChI=1S/C11H19F2N.C2H6/c1-5-14-7-6-9(10(2,3)4)11(12,13)8-14;1-2/h6H,5,7-8H2,1-4H3;1-2H3
InChIKeyNXYZUAGRCIPAOC-UHFFFAOYSA-N
MW233.35 g/mol
LogP3.96
Rot. Bonds1

About 4-tert-butyl-1-ethyl-3,3-difluoro-2,6-dihydropyridine;ethane

4-tert-butyl-1-ethyl-3,3-difluoro-2,6-dihydropyridine;ethane (PubChem CID 177353445) has the molecular formula C13H25F2N and a molecular weight of 233.35 g/mol. Its IUPAC name is 4-tert-butyl-1-ethyl-3,3-difluoro-2,6-dihydropyridine;ethane.

Molecular Properties

Compound Name4-tert-butyl-1-ethyl-3,3-difluoro-2,6-dihydropyridine;ethane
PubChem CID177353445
Molecular FormulaC13H25F2N
Molecular Weight233.35 g/mol
Exact Mass233.20
IUPAC Name4-tert-butyl-1-ethyl-3,3-difluoro-2,6-dihydropyridine;ethane
SMILESCC.CCN1CC=C(C(C)(C)C)C(F)(F)C1
InChIInChI=1S/C11H19F2N.C2H6/c1-5-14-7-6-9(10(2,3)4)11(12,13)8-14;1-2/h6H,5,7-8H2,1-4H3;1-2H3
InChIKeyNXYZUAGRCIPAOC-UHFFFAOYSA-N
XLogP3.96
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.35
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Methyl-4-tert-butyl-delta3-piperideine
CID 180571
4-methyl-1-[[1-(trifluoromethyl)cyclopropyl]methyl]-3,6-dihydro-2H-pyridine
CID 71114234
4-ethyl-1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridine
CID 91452600
1-[[1-(1,1-difluoroethyl)cyclopropyl]methyl]-4-methyl-3,6-dihydro-2H-pyridine
CID 118500396
1-ethyl-3-fluoro-4-propan-2-yl-3,6-dihydro-2H-pyridine
CID 122642786
6-(2,2-Dimethylpropyl)-1,3-dimethyl-3-(2-methylprop-1-enyl)-4-(trifluoromethyl)-2,6-dihydropyridine
CID 123621058
1-(difluoromethyl)-4,5-di(propan-2-yl)-3,6-dihydro-2H-pyridine
CID 140596328
1-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3,6-dihydro-2H-pyridine
CID 141918871
3-fluoro-1-methyl-4-propan-2-yl-3,6-dihydro-2H-pyridine
CID 145646345
4-propan-2-yl-1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridine
CID 155484976
4-tert-butyl-1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridine
CID 162475450
1-methyl-5-propan-2-yl-3-(trifluoromethyl)-3,6-dihydro-2H-pyridine
CID 174169056

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-ethyl-3,3-difluoro-2,6-dihydropyridine;ethane?
The IUPAC name of 4-tert-butyl-1-ethyl-3,3-difluoro-2,6-dihydropyridine;ethane (CID 177353445) is 4-tert-butyl-1-ethyl-3,3-difluoro-2,6-dihydropyridine;ethane.
What is the SMILES notation for 4-tert-butyl-1-ethyl-3,3-difluoro-2,6-dihydropyridine;ethane?
The canonical SMILES for 4-tert-butyl-1-ethyl-3,3-difluoro-2,6-dihydropyridine;ethane is CC.CCN1CC=C(C(C)(C)C)C(F)(F)C1.
What is the InChIKey of 4-tert-butyl-1-ethyl-3,3-difluoro-2,6-dihydropyridine;ethane?
The InChIKey is NXYZUAGRCIPAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2N.C2H6/c1-5-14-7-6-9(10(2,3)4)11(12,13)8-14;1-2/h6H,5,7-8H2,1-4H3;1-2H3.
What are the key properties of 4-tert-butyl-1-ethyl-3,3-difluoro-2,6-dihydropyridine;ethane?
4-tert-butyl-1-ethyl-3,3-difluoro-2,6-dihydropyridine;ethane has a molecular weight of 233.35 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-ethyl-3,3-difluoro-2,6-dihydropyridine;ethane is sourced from PubChem (CID 177353445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).