ethane;(2E,4E)-N-ethyl-5-(trifluoromethyl)hepta-2,4,6-trien-2-amine;N-methyl-1-[5-(1-pyrrolidin-1-ylethenyl)cyclohepta-1,4,6-trien-1-yl]ethenamine;propane

C31H50F3N3 — CID 143115653

IUPACethane;(2E,4E)-N-ethyl-5-(trifluoromethyl)hepta-2,4,6-trien-2-amine;N-methyl-1-[5-(1-pyrrolidin-1-ylethenyl)cyclohepta-1,4,6-trien-1-yl]ethenamine;propane
SMILESC=C(NC)C1=CCC=C(C(=C)N2CCCC2)C=C1.C=C/C(=C\C=C(/C)NCC)C(F)(F)F.CC.CCC
InChIInChI=1S/C16H22N2.C10H14F3N.C3H8.C2H6/c1-13(17-3)15-7-6-8-16(10-9-15)14(2)18-11-4-5-12-18;1-4-9(10(11,12)13)7-6-8(3)14-5-2;1-3-2;1-2/h7-10,17H,1-2,4-6,11-12H2,3H3;4,6-7,14H,1,5H2,2-3H3;3H2,1-2H3;1-2H3/b;8-6+,9-7+;;
InChIKeyRXTKEPHOLIMSIL-RNUZQWOESA-N
MW521.76 g/mol
LogP8.76
Rot. Bonds8

About ethane;(2E,4E)-N-ethyl-5-(trifluoromethyl)hepta-2,4,6-trien-2-amine;N-methyl-1-[5-(1-pyrrolidin-1-ylethenyl)cyclohepta-1,4,6-trien-1-yl]ethenamine;propane

ethane;(2E,4E)-N-ethyl-5-(trifluoromethyl)hepta-2,4,6-trien-2-amine;N-methyl-1-[5-(1-pyrrolidin-1-ylethenyl)cyclohepta-1,4,6-trien-1-yl]ethenamine;propane (PubChem CID 143115653) has the molecular formula C31H50F3N3 and a molecular weight of 521.76 g/mol. Its IUPAC name is ethane;(2E,4E)-N-ethyl-5-(trifluoromethyl)hepta-2,4,6-trien-2-amine;N-methyl-1-[5-(1-pyrrolidin-1-ylethenyl)cyclohepta-1,4,6-trien-1-yl]ethenamine;propane.

Molecular Properties

Compound Nameethane;(2E,4E)-N-ethyl-5-(trifluoromethyl)hepta-2,4,6-trien-2-amine;N-methyl-1-[5-(1-pyrrolidin-1-ylethenyl)cyclohepta-1,4,6-trien-1-yl]ethenamine;propane
PubChem CID143115653
Molecular FormulaC31H50F3N3
Molecular Weight521.76 g/mol
Exact Mass521.40
IUPAC Nameethane;(2E,4E)-N-ethyl-5-(trifluoromethyl)hepta-2,4,6-trien-2-amine;N-methyl-1-[5-(1-pyrrolidin-1-ylethenyl)cyclohepta-1,4,6-trien-1-yl]ethenamine;propane
SMILESC=C(NC)C1=CCC=C(C(=C)N2CCCC2)C=C1.C=C/C(=C\C=C(/C)NCC)C(F)(F)F.CC.CCC
InChIInChI=1S/C16H22N2.C10H14F3N.C3H8.C2H6/c1-13(17-3)15-7-6-8-16(10-9-15)14(2)18-11-4-5-12-18;1-4-9(10(11,12)13)7-6-8(3)14-5-2;1-3-2;1-2/h7-10,17H,1-2,4-6,11-12H2,3H3;4,6-7,14H,1,5H2,2-3H3;3H2,1-2H3;1-2H3/b;8-6+,9-7+;;
InChIKeyRXTKEPHOLIMSIL-RNUZQWOESA-N
XLogP8.76
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.76
LogP ≤ 58.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;(2E,4E)-N-ethyl-5-(trifluoromethyl)hepta-2,4,6-trien-2-amine;N-methyl-1-[5-(1-pyrrolidin-1-ylethenyl)cyclohepta-1,4,6-trien-1-yl]ethenamine;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;(2E,4E)-N-ethyl-5-(trifluoromethyl)hepta-2,4,6-trien-2-amine;N-methyl-1-[5-(1-pyrrolidin-1-ylethenyl)cyclohepta-1,4,6-trien-1-yl]ethenamine;propane?
The IUPAC name of ethane;(2E,4E)-N-ethyl-5-(trifluoromethyl)hepta-2,4,6-trien-2-amine;N-methyl-1-[5-(1-pyrrolidin-1-ylethenyl)cyclohepta-1,4,6-trien-1-yl]ethenamine;propane (CID 143115653) is ethane;(2E,4E)-N-ethyl-5-(trifluoromethyl)hepta-2,4,6-trien-2-amine;N-methyl-1-[5-(1-pyrrolidin-1-ylethenyl)cyclohepta-1,4,6-trien-1-yl]ethenamine;propane.
What is the SMILES notation for ethane;(2E,4E)-N-ethyl-5-(trifluoromethyl)hepta-2,4,6-trien-2-amine;N-methyl-1-[5-(1-pyrrolidin-1-ylethenyl)cyclohepta-1,4,6-trien-1-yl]ethenamine;propane?
The canonical SMILES for ethane;(2E,4E)-N-ethyl-5-(trifluoromethyl)hepta-2,4,6-trien-2-amine;N-methyl-1-[5-(1-pyrrolidin-1-ylethenyl)cyclohepta-1,4,6-trien-1-yl]ethenamine;propane is C=C(NC)C1=CCC=C(C(=C)N2CCCC2)C=C1.C=C/C(=C\C=C(/C)NCC)C(F)(F)F.CC.CCC.
What is the InChIKey of ethane;(2E,4E)-N-ethyl-5-(trifluoromethyl)hepta-2,4,6-trien-2-amine;N-methyl-1-[5-(1-pyrrolidin-1-ylethenyl)cyclohepta-1,4,6-trien-1-yl]ethenamine;propane?
The InChIKey is RXTKEPHOLIMSIL-RNUZQWOESA-N. The full InChI is InChI=1S/C16H22N2.C10H14F3N.C3H8.C2H6/c1-13(17-3)15-7-6-8-16(10-9-15)14(2)18-11-4-5-12-18;1-4-9(10(11,12)13)7-6-8(3)14-5-2;1-3-2;1-2/h7-10,17H,1-2,4-6,11-12H2,3H3;4,6-7,14H,1,5H2,2-3H3;3H2,1-2H3;1-2H3/b;8-6+,9-7+;;.
What are the key properties of ethane;(2E,4E)-N-ethyl-5-(trifluoromethyl)hepta-2,4,6-trien-2-amine;N-methyl-1-[5-(1-pyrrolidin-1-ylethenyl)cyclohepta-1,4,6-trien-1-yl]ethenamine;propane?
ethane;(2E,4E)-N-ethyl-5-(trifluoromethyl)hepta-2,4,6-trien-2-amine;N-methyl-1-[5-(1-pyrrolidin-1-ylethenyl)cyclohepta-1,4,6-trien-1-yl]ethenamine;propane has a molecular weight of 521.76 g/mol, XLogP of 8.76, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E,4E)-N-ethyl-5-(trifluoromethyl)hepta-2,4,6-trien-2-amine;N-methyl-1-[5-(1-pyrrolidin-1-ylethenyl)cyclohepta-1,4,6-trien-1-yl]ethenamine;propane is sourced from PubChem (CID 143115653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).