5-(5-tert-butyl-3-ethenylcyclohexa-1,5-dien-1-yl)-3-(1,1-difluoroethyl)-2,3-dihydropyridine

C19H25F2N — CID 170147186

IUPAC5-(5-tert-butyl-3-ethenylcyclohexa-1,5-dien-1-yl)-3-(1,1-difluoroethyl)-2,3-dihydropyridine
SMILESC=CC1C=C(C2=CC(C(C)(F)F)CN=C2)C=C(C(C)(C)C)C1
InChIInChI=1S/C19H25F2N/c1-6-13-7-14(9-16(8-13)18(2,3)4)15-10-17(12-22-11-15)19(5,20)21/h6-7,9-11,13,17H,1,8,12H2,2-5H3
InChIKeyFYKBPBOJSDKKTM-UHFFFAOYSA-N
MW305.41 g/mol
LogP5.37
Rot. Bonds3

About 5-(5-tert-butyl-3-ethenylcyclohexa-1,5-dien-1-yl)-3-(1,1-difluoroethyl)-2,3-dihydropyridine

5-(5-tert-butyl-3-ethenylcyclohexa-1,5-dien-1-yl)-3-(1,1-difluoroethyl)-2,3-dihydropyridine (PubChem CID 170147186) has the molecular formula C19H25F2N and a molecular weight of 305.41 g/mol. Its IUPAC name is 5-(5-tert-butyl-3-ethenylcyclohexa-1,5-dien-1-yl)-3-(1,1-difluoroethyl)-2,3-dihydropyridine.

Molecular Properties

Compound Name5-(5-tert-butyl-3-ethenylcyclohexa-1,5-dien-1-yl)-3-(1,1-difluoroethyl)-2,3-dihydropyridine
PubChem CID170147186
Molecular FormulaC19H25F2N
Molecular Weight305.41 g/mol
Exact Mass305.20
IUPAC Name5-(5-tert-butyl-3-ethenylcyclohexa-1,5-dien-1-yl)-3-(1,1-difluoroethyl)-2,3-dihydropyridine
SMILESC=CC1C=C(C2=CC(C(C)(F)F)CN=C2)C=C(C(C)(C)C)C1
InChIInChI=1S/C19H25F2N/c1-6-13-7-14(9-16(8-13)18(2,3)4)15-10-17(12-22-11-15)19(5,20)21/h6-7,9-11,13,17H,1,8,12H2,2-5H3
InChIKeyFYKBPBOJSDKKTM-UHFFFAOYSA-N
XLogP5.37
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.41
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-(5-tert-butyl-3-ethenylcyclohexa-1,5-dien-1-yl)-3-(1,1-difluoroethyl)-2,3-dihydropyridine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(5-tert-butyl-3-ethenylcyclohexa-1,5-dien-1-yl)-3-(1,1-difluoroethyl)-2,3-dihydropyridine?
The IUPAC name of 5-(5-tert-butyl-3-ethenylcyclohexa-1,5-dien-1-yl)-3-(1,1-difluoroethyl)-2,3-dihydropyridine (CID 170147186) is 5-(5-tert-butyl-3-ethenylcyclohexa-1,5-dien-1-yl)-3-(1,1-difluoroethyl)-2,3-dihydropyridine.
What is the SMILES notation for 5-(5-tert-butyl-3-ethenylcyclohexa-1,5-dien-1-yl)-3-(1,1-difluoroethyl)-2,3-dihydropyridine?
The canonical SMILES for 5-(5-tert-butyl-3-ethenylcyclohexa-1,5-dien-1-yl)-3-(1,1-difluoroethyl)-2,3-dihydropyridine is C=CC1C=C(C2=CC(C(C)(F)F)CN=C2)C=C(C(C)(C)C)C1.
What is the InChIKey of 5-(5-tert-butyl-3-ethenylcyclohexa-1,5-dien-1-yl)-3-(1,1-difluoroethyl)-2,3-dihydropyridine?
The InChIKey is FYKBPBOJSDKKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2N/c1-6-13-7-14(9-16(8-13)18(2,3)4)15-10-17(12-22-11-15)19(5,20)21/h6-7,9-11,13,17H,1,8,12H2,2-5H3.
What are the key properties of 5-(5-tert-butyl-3-ethenylcyclohexa-1,5-dien-1-yl)-3-(1,1-difluoroethyl)-2,3-dihydropyridine?
5-(5-tert-butyl-3-ethenylcyclohexa-1,5-dien-1-yl)-3-(1,1-difluoroethyl)-2,3-dihydropyridine has a molecular weight of 305.41 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-tert-butyl-3-ethenylcyclohexa-1,5-dien-1-yl)-3-(1,1-difluoroethyl)-2,3-dihydropyridine is sourced from PubChem (CID 170147186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).