(2E)-3-[3-[(E)-2-[2-fluoro-3-(trifluoromethyl)phenyl]ethenyl]phenyl]-2-(methylamino)penta-2,4-dienenitrile

C21H16F4N2 — CID 144775922

IUPAC(2E)-3-[3-[(E)-2-[2-fluoro-3-(trifluoromethyl)phenyl]ethenyl]phenyl]-2-(methylamino)penta-2,4-dienenitrile
SMILESC=C/C(=C(/C#N)NC)c1cccc(/C=C/c2cccc(C(F)(F)F)c2F)c1
InChIInChI=1S/C21H16F4N2/c1-3-17(19(13-26)27-2)16-8-4-6-14(12-16)10-11-15-7-5-9-18(20(15)22)21(23,24)25/h3-12,27H,1H2,2H3/b11-10+,19-17+
InChIKeyTVNGEYAAXQVELG-CQTZYQKASA-N
MW372.37 g/mol
LogP5.65
Rot. Bonds5

About (2E)-3-[3-[(E)-2-[2-fluoro-3-(trifluoromethyl)phenyl]ethenyl]phenyl]-2-(methylamino)penta-2,4-dienenitrile

(2E)-3-[3-[(E)-2-[2-fluoro-3-(trifluoromethyl)phenyl]ethenyl]phenyl]-2-(methylamino)penta-2,4-dienenitrile (PubChem CID 144775922) has the molecular formula C21H16F4N2 and a molecular weight of 372.37 g/mol. Its IUPAC name is (2E)-3-[3-[(E)-2-[2-fluoro-3-(trifluoromethyl)phenyl]ethenyl]phenyl]-2-(methylamino)penta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E)-3-[3-[(E)-2-[2-fluoro-3-(trifluoromethyl)phenyl]ethenyl]phenyl]-2-(methylamino)penta-2,4-dienenitrile
PubChem CID144775922
Molecular FormulaC21H16F4N2
Molecular Weight372.37 g/mol
Exact Mass372.12
IUPAC Name(2E)-3-[3-[(E)-2-[2-fluoro-3-(trifluoromethyl)phenyl]ethenyl]phenyl]-2-(methylamino)penta-2,4-dienenitrile
SMILESC=C/C(=C(/C#N)NC)c1cccc(/C=C/c2cccc(C(F)(F)F)c2F)c1
InChIInChI=1S/C21H16F4N2/c1-3-17(19(13-26)27-2)16-8-4-6-14(12-16)10-11-15-7-5-9-18(20(15)22)21(23,24)25/h3-12,27H,1H2,2H3/b11-10+,19-17+
InChIKeyTVNGEYAAXQVELG-CQTZYQKASA-N
XLogP5.65
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.37
LogP ≤ 55.65
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-3-[3-[(E)-2-[2-fluoro-3-(trifluoromethyl)phenyl]ethenyl]phenyl]-2-(methylamino)penta-2,4-dienenitrile?
The IUPAC name of (2E)-3-[3-[(E)-2-[2-fluoro-3-(trifluoromethyl)phenyl]ethenyl]phenyl]-2-(methylamino)penta-2,4-dienenitrile (CID 144775922) is (2E)-3-[3-[(E)-2-[2-fluoro-3-(trifluoromethyl)phenyl]ethenyl]phenyl]-2-(methylamino)penta-2,4-dienenitrile.
What is the SMILES notation for (2E)-3-[3-[(E)-2-[2-fluoro-3-(trifluoromethyl)phenyl]ethenyl]phenyl]-2-(methylamino)penta-2,4-dienenitrile?
The canonical SMILES for (2E)-3-[3-[(E)-2-[2-fluoro-3-(trifluoromethyl)phenyl]ethenyl]phenyl]-2-(methylamino)penta-2,4-dienenitrile is C=C/C(=C(/C#N)NC)c1cccc(/C=C/c2cccc(C(F)(F)F)c2F)c1.
What is the InChIKey of (2E)-3-[3-[(E)-2-[2-fluoro-3-(trifluoromethyl)phenyl]ethenyl]phenyl]-2-(methylamino)penta-2,4-dienenitrile?
The InChIKey is TVNGEYAAXQVELG-CQTZYQKASA-N. The full InChI is InChI=1S/C21H16F4N2/c1-3-17(19(13-26)27-2)16-8-4-6-14(12-16)10-11-15-7-5-9-18(20(15)22)21(23,24)25/h3-12,27H,1H2,2H3/b11-10+,19-17+.
What are the key properties of (2E)-3-[3-[(E)-2-[2-fluoro-3-(trifluoromethyl)phenyl]ethenyl]phenyl]-2-(methylamino)penta-2,4-dienenitrile?
(2E)-3-[3-[(E)-2-[2-fluoro-3-(trifluoromethyl)phenyl]ethenyl]phenyl]-2-(methylamino)penta-2,4-dienenitrile has a molecular weight of 372.37 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-[3-[(E)-2-[2-fluoro-3-(trifluoromethyl)phenyl]ethenyl]phenyl]-2-(methylamino)penta-2,4-dienenitrile is sourced from PubChem (CID 144775922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).