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

C22H22F2N2 — CID 144775844

IUPAC(2E)-3-[3-(1,1-difluoroethyl)-5-(4-methylphenyl)phenyl]-4-methyl-2-(methylamino)penta-2,4-dienenitrile
SMILESC=C(C)/C(=C(/C#N)NC)c1cc(-c2ccc(C)cc2)cc(C(C)(F)F)c1
InChIInChI=1S/C22H22F2N2/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/h6-12,26H,1H2,2-5H3/b21-20+
InChIKeyPONNHSBHTDWRBA-QZQOTICOSA-N
MW352.43 g/mol
LogP5.80
Rot. Bonds5

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

(2E)-3-[3-(1,1-difluoroethyl)-5-(4-methylphenyl)phenyl]-4-methyl-2-(methylamino)penta-2,4-dienenitrile (PubChem CID 144775844) has the molecular formula C22H22F2N2 and a molecular weight of 352.43 g/mol. Its IUPAC name is (2E)-3-[3-(1,1-difluoroethyl)-5-(4-methylphenyl)phenyl]-4-methyl-2-(methylamino)penta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E)-3-[3-(1,1-difluoroethyl)-5-(4-methylphenyl)phenyl]-4-methyl-2-(methylamino)penta-2,4-dienenitrile
PubChem CID144775844
Molecular FormulaC22H22F2N2
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name(2E)-3-[3-(1,1-difluoroethyl)-5-(4-methylphenyl)phenyl]-4-methyl-2-(methylamino)penta-2,4-dienenitrile
SMILESC=C(C)/C(=C(/C#N)NC)c1cc(-c2ccc(C)cc2)cc(C(C)(F)F)c1
InChIInChI=1S/C22H22F2N2/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/h6-12,26H,1H2,2-5H3/b21-20+
InChIKeyPONNHSBHTDWRBA-QZQOTICOSA-N
XLogP5.80
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.43
LogP ≤ 55.80
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

(2E)-3-[3-(1,1-difluoroethyl)-5-(4-methylphenyl)phenyl]-4-methyl-2-(methylamino)penta-2,4-dienenitrile;1,1,1-trifluoroethane
CID 144775843
methyl 3-(4-tert-butylphenyl)-5-(1,1-difluoroethyl)benzoate
CID 102301048
(Z)-3-amino-2-hydrazinyl-3-[3-(4-methylphenyl)phenyl]prop-2-enenitrile
CID 170147789
1-(2-fluoropropan-2-yl)-3-(4-methylphenyl)benzene
CID 143454027
1-methyl-4-(4-prop-1-en-2-ylphenyl)benzene
CID 20594776
1-(1,1-difluoroethyl)-3-prop-1-en-2-ylbenzene
CID 134569595
ethane;1,3,5-tris(4-methylphenyl)benzene
CID 91508266
acetylene;(Z)-3-[3-[[3,5-bis(1,1-difluoroethyl)phenyl]methyl]-5-methylphenyl]-2-methylbut-2-enenitrile;propane
CID 144777179
1,3-bis(4-tert-butylphenyl)-5-(trifluoromethyl)benzene
CID 91806032
2-fluoro-5-(4-methylphenyl)benzonitrile
CID 164513731
(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-7-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]indeno[2,1-a]inden-5-ylidene]-2-isocyanoacetonitrile
CID 161086357
1-methyl-3-[3-methyl-5-(4-methylphenyl)phenyl]-5-(4-methylphenyl)benzene
CID 58892368

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?
The IUPAC name of (2E)-3-[3-(1,1-difluoroethyl)-5-(4-methylphenyl)phenyl]-4-methyl-2-(methylamino)penta-2,4-dienenitrile (CID 144775844) is (2E)-3-[3-(1,1-difluoroethyl)-5-(4-methylphenyl)phenyl]-4-methyl-2-(methylamino)penta-2,4-dienenitrile.
What is the SMILES notation for (2E)-3-[3-(1,1-difluoroethyl)-5-(4-methylphenyl)phenyl]-4-methyl-2-(methylamino)penta-2,4-dienenitrile?
The canonical SMILES for (2E)-3-[3-(1,1-difluoroethyl)-5-(4-methylphenyl)phenyl]-4-methyl-2-(methylamino)penta-2,4-dienenitrile is C=C(C)/C(=C(/C#N)NC)c1cc(-c2ccc(C)cc2)cc(C(C)(F)F)c1.
What is the InChIKey of (2E)-3-[3-(1,1-difluoroethyl)-5-(4-methylphenyl)phenyl]-4-methyl-2-(methylamino)penta-2,4-dienenitrile?
The InChIKey is PONNHSBHTDWRBA-QZQOTICOSA-N. The full InChI is InChI=1S/C22H22F2N2/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/h6-12,26H,1H2,2-5H3/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?
(2E)-3-[3-(1,1-difluoroethyl)-5-(4-methylphenyl)phenyl]-4-methyl-2-(methylamino)penta-2,4-dienenitrile has a molecular weight of 352.43 g/mol, XLogP of 5.80, 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 is sourced from PubChem (CID 144775844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).