(2E)-3-[3-[4-(1,1-difluoroethyl)-3-methylphenyl]-5-methylphenyl]-2-(methylamino)penta-2,4-dienenitrile;ethane

C24H28F2N2 — CID 144775754

IUPAC(2E)-3-[3-[4-(1,1-difluoroethyl)-3-methylphenyl]-5-methylphenyl]-2-(methylamino)penta-2,4-dienenitrile;ethane
SMILESC=C/C(=C(/C#N)NC)c1cc(C)cc(-c2ccc(C(C)(F)F)c(C)c2)c1.CC
InChIInChI=1S/C22H22F2N2.C2H6/c1-6-19(21(13-25)26-5)18-10-14(2)9-17(12-18)16-7-8-20(15(3)11-16)22(4,23)24;1-2/h6-12,26H,1H2,2-5H3;1-2H3/b21-19+;
InChIKeyLDGKMTLLFCVNGN-UXJRWBAGSA-N
MW382.50 g/mol
LogP6.75
Rot. Bonds5

About (2E)-3-[3-[4-(1,1-difluoroethyl)-3-methylphenyl]-5-methylphenyl]-2-(methylamino)penta-2,4-dienenitrile;ethane

(2E)-3-[3-[4-(1,1-difluoroethyl)-3-methylphenyl]-5-methylphenyl]-2-(methylamino)penta-2,4-dienenitrile;ethane (PubChem CID 144775754) has the molecular formula C24H28F2N2 and a molecular weight of 382.50 g/mol. Its IUPAC name is (2E)-3-[3-[4-(1,1-difluoroethyl)-3-methylphenyl]-5-methylphenyl]-2-(methylamino)penta-2,4-dienenitrile;ethane.

Molecular Properties

Compound Name(2E)-3-[3-[4-(1,1-difluoroethyl)-3-methylphenyl]-5-methylphenyl]-2-(methylamino)penta-2,4-dienenitrile;ethane
PubChem CID144775754
Molecular FormulaC24H28F2N2
Molecular Weight382.50 g/mol
Exact Mass382.22
IUPAC Name(2E)-3-[3-[4-(1,1-difluoroethyl)-3-methylphenyl]-5-methylphenyl]-2-(methylamino)penta-2,4-dienenitrile;ethane
SMILESC=C/C(=C(/C#N)NC)c1cc(C)cc(-c2ccc(C(C)(F)F)c(C)c2)c1.CC
InChIInChI=1S/C22H22F2N2.C2H6/c1-6-19(21(13-25)26-5)18-10-14(2)9-17(12-18)16-7-8-20(15(3)11-16)22(4,23)24;1-2/h6-12,26H,1H2,2-5H3;1-2H3/b21-19+;
InChIKeyLDGKMTLLFCVNGN-UXJRWBAGSA-N
XLogP6.75
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-3-[3-[4-(1,1-difluoroethyl)-3-methylphenyl]-5-methylphenyl]-2-(methylamino)penta-2,4-dienenitrile;ethane?
The IUPAC name of (2E)-3-[3-[4-(1,1-difluoroethyl)-3-methylphenyl]-5-methylphenyl]-2-(methylamino)penta-2,4-dienenitrile;ethane (CID 144775754) is (2E)-3-[3-[4-(1,1-difluoroethyl)-3-methylphenyl]-5-methylphenyl]-2-(methylamino)penta-2,4-dienenitrile;ethane.
What is the SMILES notation for (2E)-3-[3-[4-(1,1-difluoroethyl)-3-methylphenyl]-5-methylphenyl]-2-(methylamino)penta-2,4-dienenitrile;ethane?
The canonical SMILES for (2E)-3-[3-[4-(1,1-difluoroethyl)-3-methylphenyl]-5-methylphenyl]-2-(methylamino)penta-2,4-dienenitrile;ethane is C=C/C(=C(/C#N)NC)c1cc(C)cc(-c2ccc(C(C)(F)F)c(C)c2)c1.CC.
What is the InChIKey of (2E)-3-[3-[4-(1,1-difluoroethyl)-3-methylphenyl]-5-methylphenyl]-2-(methylamino)penta-2,4-dienenitrile;ethane?
The InChIKey is LDGKMTLLFCVNGN-UXJRWBAGSA-N. The full InChI is InChI=1S/C22H22F2N2.C2H6/c1-6-19(21(13-25)26-5)18-10-14(2)9-17(12-18)16-7-8-20(15(3)11-16)22(4,23)24;1-2/h6-12,26H,1H2,2-5H3;1-2H3/b21-19+;.
What are the key properties of (2E)-3-[3-[4-(1,1-difluoroethyl)-3-methylphenyl]-5-methylphenyl]-2-(methylamino)penta-2,4-dienenitrile;ethane?
(2E)-3-[3-[4-(1,1-difluoroethyl)-3-methylphenyl]-5-methylphenyl]-2-(methylamino)penta-2,4-dienenitrile;ethane has a molecular weight of 382.50 g/mol, XLogP of 6.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-[3-[4-(1,1-difluoroethyl)-3-methylphenyl]-5-methylphenyl]-2-(methylamino)penta-2,4-dienenitrile;ethane is sourced from PubChem (CID 144775754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).