ethane;N-[(4-methylphenyl)methyl]prop-1-en-2-amine;N-[(E)-2-[3-(2,2,2-trifluoroethyl)phenyl]but-1-enyl]propan-2-imine

C28H39F3N2 — CID 143932407

IUPACethane;N-[(4-methylphenyl)methyl]prop-1-en-2-amine;N-[(E)-2-[3-(2,2,2-trifluoroethyl)phenyl]but-1-enyl]propan-2-imine
SMILESC=C(C)NCc1ccc(C)cc1.CC.CC/C(=C\N=C(C)C)c1cccc(CC(F)(F)F)c1
InChIInChI=1S/C15H18F3N.C11H15N.C2H6/c1-4-13(10-19-11(2)3)14-7-5-6-12(8-14)9-15(16,17)18;1-9(2)12-8-11-6-4-10(3)5-7-11;1-2/h5-8,10H,4,9H2,1-3H3;4-7,12H,1,8H2,2-3H3;1-2H3/b13-10+;;
InChIKeyNHJPPPOKNLZZPJ-JFXLULTRSA-N
MW460.63 g/mol
LogP8.67
Rot. Bonds7

About ethane;N-[(4-methylphenyl)methyl]prop-1-en-2-amine;N-[(E)-2-[3-(2,2,2-trifluoroethyl)phenyl]but-1-enyl]propan-2-imine

ethane;N-[(4-methylphenyl)methyl]prop-1-en-2-amine;N-[(E)-2-[3-(2,2,2-trifluoroethyl)phenyl]but-1-enyl]propan-2-imine (PubChem CID 143932407) has the molecular formula C28H39F3N2 and a molecular weight of 460.63 g/mol. Its IUPAC name is ethane;N-[(4-methylphenyl)methyl]prop-1-en-2-amine;N-[(E)-2-[3-(2,2,2-trifluoroethyl)phenyl]but-1-enyl]propan-2-imine.

Molecular Properties

Compound Nameethane;N-[(4-methylphenyl)methyl]prop-1-en-2-amine;N-[(E)-2-[3-(2,2,2-trifluoroethyl)phenyl]but-1-enyl]propan-2-imine
PubChem CID143932407
Molecular FormulaC28H39F3N2
Molecular Weight460.63 g/mol
Exact Mass460.31
IUPAC Nameethane;N-[(4-methylphenyl)methyl]prop-1-en-2-amine;N-[(E)-2-[3-(2,2,2-trifluoroethyl)phenyl]but-1-enyl]propan-2-imine
SMILESC=C(C)NCc1ccc(C)cc1.CC.CC/C(=C\N=C(C)C)c1cccc(CC(F)(F)F)c1
InChIInChI=1S/C15H18F3N.C11H15N.C2H6/c1-4-13(10-19-11(2)3)14-7-5-6-12(8-14)9-15(16,17)18;1-9(2)12-8-11-6-4-10(3)5-7-11;1-2/h5-8,10H,4,9H2,1-3H3;4-7,12H,1,8H2,2-3H3;1-2H3/b13-10+;;
InChIKeyNHJPPPOKNLZZPJ-JFXLULTRSA-N
XLogP8.67
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.63
LogP ≤ 58.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[(4-methylphenyl)methyl]prop-1-en-2-amine;N-[(E)-2-[3-(2,2,2-trifluoroethyl)phenyl]but-1-enyl]propan-2-imine?
The IUPAC name of ethane;N-[(4-methylphenyl)methyl]prop-1-en-2-amine;N-[(E)-2-[3-(2,2,2-trifluoroethyl)phenyl]but-1-enyl]propan-2-imine (CID 143932407) is ethane;N-[(4-methylphenyl)methyl]prop-1-en-2-amine;N-[(E)-2-[3-(2,2,2-trifluoroethyl)phenyl]but-1-enyl]propan-2-imine.
What is the SMILES notation for ethane;N-[(4-methylphenyl)methyl]prop-1-en-2-amine;N-[(E)-2-[3-(2,2,2-trifluoroethyl)phenyl]but-1-enyl]propan-2-imine?
The canonical SMILES for ethane;N-[(4-methylphenyl)methyl]prop-1-en-2-amine;N-[(E)-2-[3-(2,2,2-trifluoroethyl)phenyl]but-1-enyl]propan-2-imine is C=C(C)NCc1ccc(C)cc1.CC.CC/C(=C\N=C(C)C)c1cccc(CC(F)(F)F)c1.
What is the InChIKey of ethane;N-[(4-methylphenyl)methyl]prop-1-en-2-amine;N-[(E)-2-[3-(2,2,2-trifluoroethyl)phenyl]but-1-enyl]propan-2-imine?
The InChIKey is NHJPPPOKNLZZPJ-JFXLULTRSA-N. The full InChI is InChI=1S/C15H18F3N.C11H15N.C2H6/c1-4-13(10-19-11(2)3)14-7-5-6-12(8-14)9-15(16,17)18;1-9(2)12-8-11-6-4-10(3)5-7-11;1-2/h5-8,10H,4,9H2,1-3H3;4-7,12H,1,8H2,2-3H3;1-2H3/b13-10+;;.
What are the key properties of ethane;N-[(4-methylphenyl)methyl]prop-1-en-2-amine;N-[(E)-2-[3-(2,2,2-trifluoroethyl)phenyl]but-1-enyl]propan-2-imine?
ethane;N-[(4-methylphenyl)methyl]prop-1-en-2-amine;N-[(E)-2-[3-(2,2,2-trifluoroethyl)phenyl]but-1-enyl]propan-2-imine has a molecular weight of 460.63 g/mol, XLogP of 8.67, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(4-methylphenyl)methyl]prop-1-en-2-amine;N-[(E)-2-[3-(2,2,2-trifluoroethyl)phenyl]but-1-enyl]propan-2-imine is sourced from PubChem (CID 143932407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).