(E)-2-[(6Z,8E)-8-(difluoromethyl)-1-[(E)-4,4,5-trimethyl-3-(2-methylprop-1-enyl)hept-2-en-2-yl]-3,4,5,10-tetrahydro-2H-azecin-7-yl]ethenamine

C26H42F2N2 — CID 177223830

IUPAC(E)-2-[(6Z,8E)-8-(difluoromethyl)-1-[(E)-4,4,5-trimethyl-3-(2-methylprop-1-enyl)hept-2-en-2-yl]-3,4,5,10-tetrahydro-2H-azecin-7-yl]ethenamine
SMILESCCC(C)C(C)(C)/C(C=C(C)C)=C(\C)N1C/C=C(C(F)F)\C(/C=C/N)=C/CCCC1
InChIInChI=1S/C26H42F2N2/c1-8-20(4)26(6,7)24(18-19(2)3)21(5)30-16-11-9-10-12-22(13-15-29)23(14-17-30)25(27)28/h12-15,18,20,25H,8-11,16-17,29H2,1-7H3/b15-13+,22-12-,23-14+,24-21+
InChIKeyKQWLOJIAVITUFV-RZXLCDAHSA-N
MW420.63 g/mol
LogP7.38
Rot. Bonds7

About (E)-2-[(6Z,8E)-8-(difluoromethyl)-1-[(E)-4,4,5-trimethyl-3-(2-methylprop-1-enyl)hept-2-en-2-yl]-3,4,5,10-tetrahydro-2H-azecin-7-yl]ethenamine

(E)-2-[(6Z,8E)-8-(difluoromethyl)-1-[(E)-4,4,5-trimethyl-3-(2-methylprop-1-enyl)hept-2-en-2-yl]-3,4,5,10-tetrahydro-2H-azecin-7-yl]ethenamine (PubChem CID 177223830) has the molecular formula C26H42F2N2 and a molecular weight of 420.63 g/mol. Its IUPAC name is (E)-2-[(6Z,8E)-8-(difluoromethyl)-1-[(E)-4,4,5-trimethyl-3-(2-methylprop-1-enyl)hept-2-en-2-yl]-3,4,5,10-tetrahydro-2H-azecin-7-yl]ethenamine.

Molecular Properties

Compound Name(E)-2-[(6Z,8E)-8-(difluoromethyl)-1-[(E)-4,4,5-trimethyl-3-(2-methylprop-1-enyl)hept-2-en-2-yl]-3,4,5,10-tetrahydro-2H-azecin-7-yl]ethenamine
PubChem CID177223830
Molecular FormulaC26H42F2N2
Molecular Weight420.63 g/mol
Exact Mass420.33
IUPAC Name(E)-2-[(6Z,8E)-8-(difluoromethyl)-1-[(E)-4,4,5-trimethyl-3-(2-methylprop-1-enyl)hept-2-en-2-yl]-3,4,5,10-tetrahydro-2H-azecin-7-yl]ethenamine
SMILESCCC(C)C(C)(C)/C(C=C(C)C)=C(\C)N1C/C=C(C(F)F)\C(/C=C/N)=C/CCCC1
InChIInChI=1S/C26H42F2N2/c1-8-20(4)26(6,7)24(18-19(2)3)21(5)30-16-11-9-10-12-22(13-15-29)23(14-17-30)25(27)28/h12-15,18,20,25H,8-11,16-17,29H2,1-7H3/b15-13+,22-12-,23-14+,24-21+
InChIKeyKQWLOJIAVITUFV-RZXLCDAHSA-N
XLogP7.38
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.63
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-2-[(6Z,8E)-8-(difluoromethyl)-1-[(E)-4,4,5-trimethyl-3-(2-methylprop-1-enyl)hept-2-en-2-yl]-3,4,5,10-tetrahydro-2H-azecin-7-yl]ethenamine 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 (E)-2-[(6Z,8E)-8-(difluoromethyl)-1-[(E)-4,4,5-trimethyl-3-(2-methylprop-1-enyl)hept-2-en-2-yl]-3,4,5,10-tetrahydro-2H-azecin-7-yl]ethenamine?
The IUPAC name of (E)-2-[(6Z,8E)-8-(difluoromethyl)-1-[(E)-4,4,5-trimethyl-3-(2-methylprop-1-enyl)hept-2-en-2-yl]-3,4,5,10-tetrahydro-2H-azecin-7-yl]ethenamine (CID 177223830) is (E)-2-[(6Z,8E)-8-(difluoromethyl)-1-[(E)-4,4,5-trimethyl-3-(2-methylprop-1-enyl)hept-2-en-2-yl]-3,4,5,10-tetrahydro-2H-azecin-7-yl]ethenamine.
What is the SMILES notation for (E)-2-[(6Z,8E)-8-(difluoromethyl)-1-[(E)-4,4,5-trimethyl-3-(2-methylprop-1-enyl)hept-2-en-2-yl]-3,4,5,10-tetrahydro-2H-azecin-7-yl]ethenamine?
The canonical SMILES for (E)-2-[(6Z,8E)-8-(difluoromethyl)-1-[(E)-4,4,5-trimethyl-3-(2-methylprop-1-enyl)hept-2-en-2-yl]-3,4,5,10-tetrahydro-2H-azecin-7-yl]ethenamine is CCC(C)C(C)(C)/C(C=C(C)C)=C(\C)N1C/C=C(C(F)F)\C(/C=C/N)=C/CCCC1.
What is the InChIKey of (E)-2-[(6Z,8E)-8-(difluoromethyl)-1-[(E)-4,4,5-trimethyl-3-(2-methylprop-1-enyl)hept-2-en-2-yl]-3,4,5,10-tetrahydro-2H-azecin-7-yl]ethenamine?
The InChIKey is KQWLOJIAVITUFV-RZXLCDAHSA-N. The full InChI is InChI=1S/C26H42F2N2/c1-8-20(4)26(6,7)24(18-19(2)3)21(5)30-16-11-9-10-12-22(13-15-29)23(14-17-30)25(27)28/h12-15,18,20,25H,8-11,16-17,29H2,1-7H3/b15-13+,22-12-,23-14+,24-21+.
What are the key properties of (E)-2-[(6Z,8E)-8-(difluoromethyl)-1-[(E)-4,4,5-trimethyl-3-(2-methylprop-1-enyl)hept-2-en-2-yl]-3,4,5,10-tetrahydro-2H-azecin-7-yl]ethenamine?
(E)-2-[(6Z,8E)-8-(difluoromethyl)-1-[(E)-4,4,5-trimethyl-3-(2-methylprop-1-enyl)hept-2-en-2-yl]-3,4,5,10-tetrahydro-2H-azecin-7-yl]ethenamine has a molecular weight of 420.63 g/mol, XLogP of 7.38, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(6Z,8E)-8-(difluoromethyl)-1-[(E)-4,4,5-trimethyl-3-(2-methylprop-1-enyl)hept-2-en-2-yl]-3,4,5,10-tetrahydro-2H-azecin-7-yl]ethenamine is sourced from PubChem (CID 177223830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).