3,3-difluoro-1,4-di(propan-2-yl)-2,6-dihydropyridine;ethane

C13H25F2N — CID 177353252

IUPAC3,3-difluoro-1,4-di(propan-2-yl)-2,6-dihydropyridine;ethane
SMILESCC.CC(C)C1=CCN(C(C)C)CC1(F)F
InChIInChI=1S/C11H19F2N.C2H6/c1-8(2)10-5-6-14(9(3)4)7-11(10,12)13;1-2/h5,8-9H,6-7H2,1-4H3;1-2H3
InChIKeyZYINSHQSADBWDE-UHFFFAOYSA-N
MW233.35 g/mol
LogP3.95
Rot. Bonds2

About 3,3-difluoro-1,4-di(propan-2-yl)-2,6-dihydropyridine;ethane

3,3-difluoro-1,4-di(propan-2-yl)-2,6-dihydropyridine;ethane (PubChem CID 177353252) has the molecular formula C13H25F2N and a molecular weight of 233.35 g/mol. Its IUPAC name is 3,3-difluoro-1,4-di(propan-2-yl)-2,6-dihydropyridine;ethane.

Molecular Properties

Compound Name3,3-difluoro-1,4-di(propan-2-yl)-2,6-dihydropyridine;ethane
PubChem CID177353252
Molecular FormulaC13H25F2N
Molecular Weight233.35 g/mol
Exact Mass233.20
IUPAC Name3,3-difluoro-1,4-di(propan-2-yl)-2,6-dihydropyridine;ethane
SMILESCC.CC(C)C1=CCN(C(C)C)CC1(F)F
InChIInChI=1S/C11H19F2N.C2H6/c1-8(2)10-5-6-14(9(3)4)7-11(10,12)13;1-2/h5,8-9H,6-7H2,1-4H3;1-2H3
InChIKeyZYINSHQSADBWDE-UHFFFAOYSA-N
XLogP3.95
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.35
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3,3-difluoro-1,4-di(propan-2-yl)-2,6-dihydropyridine;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-fluoro-N-(2-methylpentyl)-N-(1,1,2,2,2-pentafluoroethyl)cyclohexa-2,4-dien-1-amine
CID 87882851
4-ethyl-1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridine
CID 91452600
3-fluoro-1,4-di(propan-2-yl)-3,6-dihydro-2H-pyridine
CID 117848997
6-(1,1-Difluoroethyl)-4-propan-2-yl-1,2,3,6-tetrahydropyridine
CID 118357208
4-Propan-2-yl-6-(trifluoromethyl)-1,2,3,6-tetrahydropyridine
CID 118697089
1-ethyl-3-fluoro-4-propan-2-yl-3,6-dihydro-2H-pyridine
CID 122642786
5-tert-butyl-N-methyl-N-(2,2,2-trifluoroethyl)cyclohexa-2,4-dien-1-amine
CID 123386403
6-(2,2-Dimethylpropyl)-1,3-dimethyl-3-(2-methylprop-1-enyl)-4-(trifluoromethyl)-2,6-dihydropyridine
CID 123621058
1-propan-2-yl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
CID 127668747
N-[[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-N-prop-2-enylpropan-2-amine
CID 138519121
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

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1,4-di(propan-2-yl)-2,6-dihydropyridine;ethane?
The IUPAC name of 3,3-difluoro-1,4-di(propan-2-yl)-2,6-dihydropyridine;ethane (CID 177353252) is 3,3-difluoro-1,4-di(propan-2-yl)-2,6-dihydropyridine;ethane.
What is the SMILES notation for 3,3-difluoro-1,4-di(propan-2-yl)-2,6-dihydropyridine;ethane?
The canonical SMILES for 3,3-difluoro-1,4-di(propan-2-yl)-2,6-dihydropyridine;ethane is CC.CC(C)C1=CCN(C(C)C)CC1(F)F.
What is the InChIKey of 3,3-difluoro-1,4-di(propan-2-yl)-2,6-dihydropyridine;ethane?
The InChIKey is ZYINSHQSADBWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2N.C2H6/c1-8(2)10-5-6-14(9(3)4)7-11(10,12)13;1-2/h5,8-9H,6-7H2,1-4H3;1-2H3.
What are the key properties of 3,3-difluoro-1,4-di(propan-2-yl)-2,6-dihydropyridine;ethane?
3,3-difluoro-1,4-di(propan-2-yl)-2,6-dihydropyridine;ethane has a molecular weight of 233.35 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1,4-di(propan-2-yl)-2,6-dihydropyridine;ethane is sourced from PubChem (CID 177353252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).