5-[4-ethenyl-3-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]-2,5-dihydropyridin-6-yl]-2H-azepine

C17H17F3N2 — CID 129171268

IUPAC5-[4-ethenyl-3-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]-2,5-dihydropyridin-6-yl]-2H-azepine
SMILESC=CC1=C(/C=C(\C)C(F)(F)F)CN=C(C2=CC=NCC=C2)C1
InChIInChI=1S/C17H17F3N2/c1-3-13-10-16(14-5-4-7-21-8-6-14)22-11-15(13)9-12(2)17(18,19)20/h3-6,8-9H,1,7,10-11H2,2H3/b12-9+
InChIKeyGWWPBLQHEIZSBX-FMIVXFBMSA-N
MW306.33 g/mol
LogP4.39
Rot. Bonds3

About 5-[4-ethenyl-3-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]-2,5-dihydropyridin-6-yl]-2H-azepine

5-[4-ethenyl-3-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]-2,5-dihydropyridin-6-yl]-2H-azepine (PubChem CID 129171268) has the molecular formula C17H17F3N2 and a molecular weight of 306.33 g/mol. Its IUPAC name is 5-[4-ethenyl-3-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]-2,5-dihydropyridin-6-yl]-2H-azepine.

Molecular Properties

Compound Name5-[4-ethenyl-3-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]-2,5-dihydropyridin-6-yl]-2H-azepine
PubChem CID129171268
Molecular FormulaC17H17F3N2
Molecular Weight306.33 g/mol
Exact Mass306.13
IUPAC Name5-[4-ethenyl-3-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]-2,5-dihydropyridin-6-yl]-2H-azepine
SMILESC=CC1=C(/C=C(\C)C(F)(F)F)CN=C(C2=CC=NCC=C2)C1
InChIInChI=1S/C17H17F3N2/c1-3-13-10-16(14-5-4-7-21-8-6-14)22-11-15(13)9-12(2)17(18,19)20/h3-6,8-9H,1,7,10-11H2,2H3/b12-9+
InChIKeyGWWPBLQHEIZSBX-FMIVXFBMSA-N
XLogP4.39
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-[4-ethenyl-3-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]-2,5-dihydropyridin-6-yl]-2H-azepine 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-[4-ethenyl-3-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]-2,5-dihydropyridin-6-yl]-2H-azepine?
The IUPAC name of 5-[4-ethenyl-3-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]-2,5-dihydropyridin-6-yl]-2H-azepine (CID 129171268) is 5-[4-ethenyl-3-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]-2,5-dihydropyridin-6-yl]-2H-azepine.
What is the SMILES notation for 5-[4-ethenyl-3-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]-2,5-dihydropyridin-6-yl]-2H-azepine?
The canonical SMILES for 5-[4-ethenyl-3-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]-2,5-dihydropyridin-6-yl]-2H-azepine is C=CC1=C(/C=C(\C)C(F)(F)F)CN=C(C2=CC=NCC=C2)C1.
What is the InChIKey of 5-[4-ethenyl-3-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]-2,5-dihydropyridin-6-yl]-2H-azepine?
The InChIKey is GWWPBLQHEIZSBX-FMIVXFBMSA-N. The full InChI is InChI=1S/C17H17F3N2/c1-3-13-10-16(14-5-4-7-21-8-6-14)22-11-15(13)9-12(2)17(18,19)20/h3-6,8-9H,1,7,10-11H2,2H3/b12-9+.
What are the key properties of 5-[4-ethenyl-3-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]-2,5-dihydropyridin-6-yl]-2H-azepine?
5-[4-ethenyl-3-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]-2,5-dihydropyridin-6-yl]-2H-azepine has a molecular weight of 306.33 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-ethenyl-3-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]-2,5-dihydropyridin-6-yl]-2H-azepine is sourced from PubChem (CID 129171268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).