(Z)-2-(methylamino)-3-[3-methyl-5-[(E)-2-(3-methylphenyl)ethenyl]phenyl]-3-phosphanylprop-2-enenitrile;1,1,1-trifluoroethane

C22H24F3N2P — CID 144775822

IUPAC(Z)-2-(methylamino)-3-[3-methyl-5-[(E)-2-(3-methylphenyl)ethenyl]phenyl]-3-phosphanylprop-2-enenitrile;1,1,1-trifluoroethane
SMILESCC(F)(F)F.CN/C(C#N)=C(\P)c1cc(C)cc(/C=C/c2cccc(C)c2)c1
InChIInChI=1S/C20H21N2P.C2H3F3/c1-14-5-4-6-16(9-14)7-8-17-10-15(2)11-18(12-17)20(23)19(13-21)22-3;1-2(3,4)5/h4-12,22H,23H2,1-3H3;1H3/b8-7+,20-19-;
InChIKeyZHHUBXDGJONPHK-PNGBZGDWSA-N
MW404.42 g/mol
LogP6.33
Rot. Bonds4

About (Z)-2-(methylamino)-3-[3-methyl-5-[(E)-2-(3-methylphenyl)ethenyl]phenyl]-3-phosphanylprop-2-enenitrile;1,1,1-trifluoroethane

(Z)-2-(methylamino)-3-[3-methyl-5-[(E)-2-(3-methylphenyl)ethenyl]phenyl]-3-phosphanylprop-2-enenitrile;1,1,1-trifluoroethane (PubChem CID 144775822) has the molecular formula C22H24F3N2P and a molecular weight of 404.42 g/mol. Its IUPAC name is (Z)-2-(methylamino)-3-[3-methyl-5-[(E)-2-(3-methylphenyl)ethenyl]phenyl]-3-phosphanylprop-2-enenitrile;1,1,1-trifluoroethane.

Molecular Properties

Compound Name(Z)-2-(methylamino)-3-[3-methyl-5-[(E)-2-(3-methylphenyl)ethenyl]phenyl]-3-phosphanylprop-2-enenitrile;1,1,1-trifluoroethane
PubChem CID144775822
Molecular FormulaC22H24F3N2P
Molecular Weight404.42 g/mol
Exact Mass404.16
IUPAC Name(Z)-2-(methylamino)-3-[3-methyl-5-[(E)-2-(3-methylphenyl)ethenyl]phenyl]-3-phosphanylprop-2-enenitrile;1,1,1-trifluoroethane
SMILESCC(F)(F)F.CN/C(C#N)=C(\P)c1cc(C)cc(/C=C/c2cccc(C)c2)c1
InChIInChI=1S/C20H21N2P.C2H3F3/c1-14-5-4-6-16(9-14)7-8-17-10-15(2)11-18(12-17)20(23)19(13-21)22-3;1-2(3,4)5/h4-12,22H,23H2,1-3H3;1H3/b8-7+,20-19-;
InChIKeyZHHUBXDGJONPHK-PNGBZGDWSA-N
XLogP6.33
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.42
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (Z)-2-(methylamino)-3-[3-methyl-5-[(E)-2-(3-methylphenyl)ethenyl]phenyl]-3-phosphanylprop-2-enenitrile;1,1,1-trifluoroethane 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 (Z)-2-(methylamino)-3-[3-methyl-5-[(E)-2-(3-methylphenyl)ethenyl]phenyl]-3-phosphanylprop-2-enenitrile;1,1,1-trifluoroethane?
The IUPAC name of (Z)-2-(methylamino)-3-[3-methyl-5-[(E)-2-(3-methylphenyl)ethenyl]phenyl]-3-phosphanylprop-2-enenitrile;1,1,1-trifluoroethane (CID 144775822) is (Z)-2-(methylamino)-3-[3-methyl-5-[(E)-2-(3-methylphenyl)ethenyl]phenyl]-3-phosphanylprop-2-enenitrile;1,1,1-trifluoroethane.
What is the SMILES notation for (Z)-2-(methylamino)-3-[3-methyl-5-[(E)-2-(3-methylphenyl)ethenyl]phenyl]-3-phosphanylprop-2-enenitrile;1,1,1-trifluoroethane?
The canonical SMILES for (Z)-2-(methylamino)-3-[3-methyl-5-[(E)-2-(3-methylphenyl)ethenyl]phenyl]-3-phosphanylprop-2-enenitrile;1,1,1-trifluoroethane is CC(F)(F)F.CN/C(C#N)=C(\P)c1cc(C)cc(/C=C/c2cccc(C)c2)c1.
What is the InChIKey of (Z)-2-(methylamino)-3-[3-methyl-5-[(E)-2-(3-methylphenyl)ethenyl]phenyl]-3-phosphanylprop-2-enenitrile;1,1,1-trifluoroethane?
The InChIKey is ZHHUBXDGJONPHK-PNGBZGDWSA-N. The full InChI is InChI=1S/C20H21N2P.C2H3F3/c1-14-5-4-6-16(9-14)7-8-17-10-15(2)11-18(12-17)20(23)19(13-21)22-3;1-2(3,4)5/h4-12,22H,23H2,1-3H3;1H3/b8-7+,20-19-;.
What are the key properties of (Z)-2-(methylamino)-3-[3-methyl-5-[(E)-2-(3-methylphenyl)ethenyl]phenyl]-3-phosphanylprop-2-enenitrile;1,1,1-trifluoroethane?
(Z)-2-(methylamino)-3-[3-methyl-5-[(E)-2-(3-methylphenyl)ethenyl]phenyl]-3-phosphanylprop-2-enenitrile;1,1,1-trifluoroethane has a molecular weight of 404.42 g/mol, XLogP of 6.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(methylamino)-3-[3-methyl-5-[(E)-2-(3-methylphenyl)ethenyl]phenyl]-3-phosphanylprop-2-enenitrile;1,1,1-trifluoroethane is sourced from PubChem (CID 144775822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).