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

C24H25F5N2 — CID 144775843

IUPAC(2E)-3-[3-(1,1-difluoroethyl)-5-(4-methylphenyl)phenyl]-4-methyl-2-(methylamino)penta-2,4-dienenitrile;1,1,1-trifluoroethane
SMILESC=C(C)/C(=C(/C#N)NC)c1cc(-c2ccc(C)cc2)cc(C(C)(F)F)c1.CC(F)(F)F
InChIInChI=1S/C22H22F2N2.C2H3F3/c1-14(2)21(20(13-25)26-5)18-10-17(11-19(12-18)22(4,23)24)16-8-6-15(3)7-9-16;1-2(3,4)5/h6-12,26H,1H2,2-5H3;1H3/b21-20+;
InChIKeyJOCOBCFALDZECM-ANVLNOONSA-N
MW436.47 g/mol
LogP7.37
Rot. Bonds5

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

(2E)-3-[3-(1,1-difluoroethyl)-5-(4-methylphenyl)phenyl]-4-methyl-2-(methylamino)penta-2,4-dienenitrile;1,1,1-trifluoroethane (PubChem CID 144775843) has the molecular formula C24H25F5N2 and a molecular weight of 436.47 g/mol. Its IUPAC name is (2E)-3-[3-(1,1-difluoroethyl)-5-(4-methylphenyl)phenyl]-4-methyl-2-(methylamino)penta-2,4-dienenitrile;1,1,1-trifluoroethane.

Molecular Properties

Compound Name(2E)-3-[3-(1,1-difluoroethyl)-5-(4-methylphenyl)phenyl]-4-methyl-2-(methylamino)penta-2,4-dienenitrile;1,1,1-trifluoroethane
PubChem CID144775843
Molecular FormulaC24H25F5N2
Molecular Weight436.47 g/mol
Exact Mass436.19
IUPAC Name(2E)-3-[3-(1,1-difluoroethyl)-5-(4-methylphenyl)phenyl]-4-methyl-2-(methylamino)penta-2,4-dienenitrile;1,1,1-trifluoroethane
SMILESC=C(C)/C(=C(/C#N)NC)c1cc(-c2ccc(C)cc2)cc(C(C)(F)F)c1.CC(F)(F)F
InChIInChI=1S/C22H22F2N2.C2H3F3/c1-14(2)21(20(13-25)26-5)18-10-17(11-19(12-18)22(4,23)24)16-8-6-15(3)7-9-16;1-2(3,4)5/h6-12,26H,1H2,2-5H3;1H3/b21-20+;
InChIKeyJOCOBCFALDZECM-ANVLNOONSA-N
XLogP7.37
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.47
LogP ≤ 57.37
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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Related Compounds

2-Isocyano-3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 59582757
3-(Methylamino)-2-[3-(trifluoromethyl)phenyl]pent-2-enenitrile
CID 68124045
(2Z)-2-[(4E)-2,5-bis[2,5-bis(trifluoromethyl)phenyl]-4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 123629207
(1Z,3E)-3-[2-[(3-fluoro-2-methylphenyl)methyl]-4-(trifluoromethyl)phenyl]-N-methylhexa-1,3,5-trien-1-amine
CID 126636408
(E)-2-(methylamino)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 138624935
(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
(3E)-4-[5-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-2-methylphenyl]-3-methyl-N-propylbuta-1,3-dien-2-amine
CID 141956087
1-[(3-methylcyclohexyl)methyl]-4-(trifluoromethyl)benzene;N-methylmethanamine
CID 144359027
(2E)-3-[3-(2-fluoropropan-2-yl)-5-(2-phenylethyl)phenyl]-2-(methylamino)penta-2,4-dienenitrile
CID 144775741
(2E)-3-[3-[4-(1,1-difluoroethyl)-3-methylphenyl]-5-methylphenyl]-2-(methylamino)penta-2,4-dienenitrile;ethane
CID 144775754
(Z)-3-[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4,5-difluorophenyl]-2-methylbut-2-enenitrile;ethane;methanamine
CID 144775757
(Z)-2-(methylamino)-3-[3-methyl-5-[(E)-2-(3-methylphenyl)ethenyl]phenyl]-3-phosphanylprop-2-enenitrile;1,1,1-trifluoroethane
CID 144775822

Frequently Asked Questions

What is the IUPAC name of (2E)-3-[3-(1,1-difluoroethyl)-5-(4-methylphenyl)phenyl]-4-methyl-2-(methylamino)penta-2,4-dienenitrile;1,1,1-trifluoroethane?
The IUPAC name of (2E)-3-[3-(1,1-difluoroethyl)-5-(4-methylphenyl)phenyl]-4-methyl-2-(methylamino)penta-2,4-dienenitrile;1,1,1-trifluoroethane (CID 144775843) is (2E)-3-[3-(1,1-difluoroethyl)-5-(4-methylphenyl)phenyl]-4-methyl-2-(methylamino)penta-2,4-dienenitrile;1,1,1-trifluoroethane.
What is the SMILES notation for (2E)-3-[3-(1,1-difluoroethyl)-5-(4-methylphenyl)phenyl]-4-methyl-2-(methylamino)penta-2,4-dienenitrile;1,1,1-trifluoroethane?
The canonical SMILES for (2E)-3-[3-(1,1-difluoroethyl)-5-(4-methylphenyl)phenyl]-4-methyl-2-(methylamino)penta-2,4-dienenitrile;1,1,1-trifluoroethane is C=C(C)/C(=C(/C#N)NC)c1cc(-c2ccc(C)cc2)cc(C(C)(F)F)c1.CC(F)(F)F.
What is the InChIKey of (2E)-3-[3-(1,1-difluoroethyl)-5-(4-methylphenyl)phenyl]-4-methyl-2-(methylamino)penta-2,4-dienenitrile;1,1,1-trifluoroethane?
The InChIKey is JOCOBCFALDZECM-ANVLNOONSA-N. The full InChI is InChI=1S/C22H22F2N2.C2H3F3/c1-14(2)21(20(13-25)26-5)18-10-17(11-19(12-18)22(4,23)24)16-8-6-15(3)7-9-16;1-2(3,4)5/h6-12,26H,1H2,2-5H3;1H3/b21-20+;.
What are the key properties of (2E)-3-[3-(1,1-difluoroethyl)-5-(4-methylphenyl)phenyl]-4-methyl-2-(methylamino)penta-2,4-dienenitrile;1,1,1-trifluoroethane?
(2E)-3-[3-(1,1-difluoroethyl)-5-(4-methylphenyl)phenyl]-4-methyl-2-(methylamino)penta-2,4-dienenitrile;1,1,1-trifluoroethane has a molecular weight of 436.47 g/mol, XLogP of 7.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-[3-(1,1-difluoroethyl)-5-(4-methylphenyl)phenyl]-4-methyl-2-(methylamino)penta-2,4-dienenitrile;1,1,1-trifluoroethane is sourced from PubChem (CID 144775843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).