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

C23H22F4N2 — CID 144775957

IUPAC(2E)-3-[3-[3,5-bis(1,1-difluoroethyl)phenyl]-5-methylphenyl]-2-(methylamino)penta-2,4-dienenitrile
SMILESC=C/C(=C(/C#N)NC)c1cc(C)cc(-c2cc(C(C)(F)F)cc(C(C)(F)F)c2)c1
InChIInChI=1S/C23H22F4N2/c1-6-20(21(13-28)29-5)17-8-14(2)7-15(9-17)16-10-18(22(3,24)25)12-19(11-16)23(4,26)27/h6-12,29H,1H2,2-5H3/b21-20+
InChIKeyWXCVEWKAEBCFOC-QZQOTICOSA-N
MW402.44 g/mol
LogP6.53
Rot. Bonds6

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

(2E)-3-[3-[3,5-bis(1,1-difluoroethyl)phenyl]-5-methylphenyl]-2-(methylamino)penta-2,4-dienenitrile (PubChem CID 144775957) has the molecular formula C23H22F4N2 and a molecular weight of 402.44 g/mol. Its IUPAC name is (2E)-3-[3-[3,5-bis(1,1-difluoroethyl)phenyl]-5-methylphenyl]-2-(methylamino)penta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E)-3-[3-[3,5-bis(1,1-difluoroethyl)phenyl]-5-methylphenyl]-2-(methylamino)penta-2,4-dienenitrile
PubChem CID144775957
Molecular FormulaC23H22F4N2
Molecular Weight402.44 g/mol
Exact Mass402.17
IUPAC Name(2E)-3-[3-[3,5-bis(1,1-difluoroethyl)phenyl]-5-methylphenyl]-2-(methylamino)penta-2,4-dienenitrile
SMILESC=C/C(=C(/C#N)NC)c1cc(C)cc(-c2cc(C(C)(F)F)cc(C(C)(F)F)c2)c1
InChIInChI=1S/C23H22F4N2/c1-6-20(21(13-28)29-5)17-8-14(2)7-15(9-17)16-10-18(22(3,24)25)12-19(11-16)23(4,26)27/h6-12,29H,1H2,2-5H3/b21-20+
InChIKeyWXCVEWKAEBCFOC-QZQOTICOSA-N
XLogP6.53
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.44
LogP ≤ 56.53
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-[3,5-bis(1,1-difluoroethyl)phenyl]-5-methylphenyl]-2-(methylamino)penta-2,4-dienenitrile?
The IUPAC name of (2E)-3-[3-[3,5-bis(1,1-difluoroethyl)phenyl]-5-methylphenyl]-2-(methylamino)penta-2,4-dienenitrile (CID 144775957) is (2E)-3-[3-[3,5-bis(1,1-difluoroethyl)phenyl]-5-methylphenyl]-2-(methylamino)penta-2,4-dienenitrile.
What is the SMILES notation for (2E)-3-[3-[3,5-bis(1,1-difluoroethyl)phenyl]-5-methylphenyl]-2-(methylamino)penta-2,4-dienenitrile?
The canonical SMILES for (2E)-3-[3-[3,5-bis(1,1-difluoroethyl)phenyl]-5-methylphenyl]-2-(methylamino)penta-2,4-dienenitrile is C=C/C(=C(/C#N)NC)c1cc(C)cc(-c2cc(C(C)(F)F)cc(C(C)(F)F)c2)c1.
What is the InChIKey of (2E)-3-[3-[3,5-bis(1,1-difluoroethyl)phenyl]-5-methylphenyl]-2-(methylamino)penta-2,4-dienenitrile?
The InChIKey is WXCVEWKAEBCFOC-QZQOTICOSA-N. The full InChI is InChI=1S/C23H22F4N2/c1-6-20(21(13-28)29-5)17-8-14(2)7-15(9-17)16-10-18(22(3,24)25)12-19(11-16)23(4,26)27/h6-12,29H,1H2,2-5H3/b21-20+.
What are the key properties of (2E)-3-[3-[3,5-bis(1,1-difluoroethyl)phenyl]-5-methylphenyl]-2-(methylamino)penta-2,4-dienenitrile?
(2E)-3-[3-[3,5-bis(1,1-difluoroethyl)phenyl]-5-methylphenyl]-2-(methylamino)penta-2,4-dienenitrile has a molecular weight of 402.44 g/mol, XLogP of 6.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-[3-[3,5-bis(1,1-difluoroethyl)phenyl]-5-methylphenyl]-2-(methylamino)penta-2,4-dienenitrile is sourced from PubChem (CID 144775957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).