(3Z,5E)-N-ethenyl-2,5-dimethyl-3-[2-(4-methylphenyl)ethyl]-6-[3-(2,2,2-trifluoroethyl)phenyl]hepta-1,3,5-trien-4-amine

C28H32F3N — CID 138734442

IUPAC(3Z,5E)-N-ethenyl-2,5-dimethyl-3-[2-(4-methylphenyl)ethyl]-6-[3-(2,2,2-trifluoroethyl)phenyl]hepta-1,3,5-trien-4-amine
SMILESC=CNC(=C(/CCc1ccc(C)cc1)C(=C)C)/C(C)=C(\C)c1cccc(CC(F)(F)F)c1
InChIInChI=1S/C28H32F3N/c1-7-32-27(26(19(2)3)16-15-23-13-11-20(4)12-14-23)22(6)21(5)25-10-8-9-24(17-25)18-28(29,30)31/h7-14,17,32H,1-2,15-16,18H2,3-6H3/b22-21+,27-26-
InChIKeyHKSLYNSCTCNROP-RYXHEWMCSA-N
MW439.57 g/mol
LogP8.09
Rot. Bonds9

About (3Z,5E)-N-ethenyl-2,5-dimethyl-3-[2-(4-methylphenyl)ethyl]-6-[3-(2,2,2-trifluoroethyl)phenyl]hepta-1,3,5-trien-4-amine

(3Z,5E)-N-ethenyl-2,5-dimethyl-3-[2-(4-methylphenyl)ethyl]-6-[3-(2,2,2-trifluoroethyl)phenyl]hepta-1,3,5-trien-4-amine (PubChem CID 138734442) has the molecular formula C28H32F3N and a molecular weight of 439.57 g/mol. Its IUPAC name is (3Z,5E)-N-ethenyl-2,5-dimethyl-3-[2-(4-methylphenyl)ethyl]-6-[3-(2,2,2-trifluoroethyl)phenyl]hepta-1,3,5-trien-4-amine.

Molecular Properties

Compound Name(3Z,5E)-N-ethenyl-2,5-dimethyl-3-[2-(4-methylphenyl)ethyl]-6-[3-(2,2,2-trifluoroethyl)phenyl]hepta-1,3,5-trien-4-amine
PubChem CID138734442
Molecular FormulaC28H32F3N
Molecular Weight439.57 g/mol
Exact Mass439.25
IUPAC Name(3Z,5E)-N-ethenyl-2,5-dimethyl-3-[2-(4-methylphenyl)ethyl]-6-[3-(2,2,2-trifluoroethyl)phenyl]hepta-1,3,5-trien-4-amine
SMILESC=CNC(=C(/CCc1ccc(C)cc1)C(=C)C)/C(C)=C(\C)c1cccc(CC(F)(F)F)c1
InChIInChI=1S/C28H32F3N/c1-7-32-27(26(19(2)3)16-15-23-13-11-20(4)12-14-23)22(6)21(5)25-10-8-9-24(17-25)18-28(29,30)31/h7-14,17,32H,1-2,15-16,18H2,3-6H3/b22-21+,27-26-
InChIKeyHKSLYNSCTCNROP-RYXHEWMCSA-N
XLogP8.09
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.57
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3Z,5E)-N-ethenyl-2,5-dimethyl-3-[2-(4-methylphenyl)ethyl]-6-[3-(2,2,2-trifluoroethyl)phenyl]hepta-1,3,5-trien-4-amine 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 (3Z,5E)-N-ethenyl-2,5-dimethyl-3-[2-(4-methylphenyl)ethyl]-6-[3-(2,2,2-trifluoroethyl)phenyl]hepta-1,3,5-trien-4-amine?
The IUPAC name of (3Z,5E)-N-ethenyl-2,5-dimethyl-3-[2-(4-methylphenyl)ethyl]-6-[3-(2,2,2-trifluoroethyl)phenyl]hepta-1,3,5-trien-4-amine (CID 138734442) is (3Z,5E)-N-ethenyl-2,5-dimethyl-3-[2-(4-methylphenyl)ethyl]-6-[3-(2,2,2-trifluoroethyl)phenyl]hepta-1,3,5-trien-4-amine.
What is the SMILES notation for (3Z,5E)-N-ethenyl-2,5-dimethyl-3-[2-(4-methylphenyl)ethyl]-6-[3-(2,2,2-trifluoroethyl)phenyl]hepta-1,3,5-trien-4-amine?
The canonical SMILES for (3Z,5E)-N-ethenyl-2,5-dimethyl-3-[2-(4-methylphenyl)ethyl]-6-[3-(2,2,2-trifluoroethyl)phenyl]hepta-1,3,5-trien-4-amine is C=CNC(=C(/CCc1ccc(C)cc1)C(=C)C)/C(C)=C(\C)c1cccc(CC(F)(F)F)c1.
What is the InChIKey of (3Z,5E)-N-ethenyl-2,5-dimethyl-3-[2-(4-methylphenyl)ethyl]-6-[3-(2,2,2-trifluoroethyl)phenyl]hepta-1,3,5-trien-4-amine?
The InChIKey is HKSLYNSCTCNROP-RYXHEWMCSA-N. The full InChI is InChI=1S/C28H32F3N/c1-7-32-27(26(19(2)3)16-15-23-13-11-20(4)12-14-23)22(6)21(5)25-10-8-9-24(17-25)18-28(29,30)31/h7-14,17,32H,1-2,15-16,18H2,3-6H3/b22-21+,27-26-.
What are the key properties of (3Z,5E)-N-ethenyl-2,5-dimethyl-3-[2-(4-methylphenyl)ethyl]-6-[3-(2,2,2-trifluoroethyl)phenyl]hepta-1,3,5-trien-4-amine?
(3Z,5E)-N-ethenyl-2,5-dimethyl-3-[2-(4-methylphenyl)ethyl]-6-[3-(2,2,2-trifluoroethyl)phenyl]hepta-1,3,5-trien-4-amine has a molecular weight of 439.57 g/mol, XLogP of 8.09, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-N-ethenyl-2,5-dimethyl-3-[2-(4-methylphenyl)ethyl]-6-[3-(2,2,2-trifluoroethyl)phenyl]hepta-1,3,5-trien-4-amine is sourced from PubChem (CID 138734442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).