(2E,3Z)-3-[[4-[2-cyanoethyl(ethyl)amino]phenyl]diazenyl]-2-ethylidene-4-(trifluoromethyl)hexa-3,5-dienenitrile

C20H20F3N5 — CID 144587577

IUPAC(2E,3Z)-3-[[4-[2-cyanoethyl(ethyl)amino]phenyl]diazenyl]-2-ethylidene-4-(trifluoromethyl)hexa-3,5-dienenitrile
SMILESC=C/C(=C(/N=N/c1ccc(N(CC)CCC#N)cc1)C(\C#N)=C/C)C(F)(F)F
InChIInChI=1S/C20H20F3N5/c1-4-15(14-25)19(18(5-2)20(21,22)23)27-26-16-8-10-17(11-9-16)28(6-3)13-7-12-24/h4-5,8-11H,2,6-7,13H2,1,3H3/b15-4-,19-18-,27-26+
InChIKeyAQWLJMOOISVJKQ-RTINWXSFSA-N
MW387.41 g/mol
LogP5.98
Rot. Bonds8

About (2E,3Z)-3-[[4-[2-cyanoethyl(ethyl)amino]phenyl]diazenyl]-2-ethylidene-4-(trifluoromethyl)hexa-3,5-dienenitrile

(2E,3Z)-3-[[4-[2-cyanoethyl(ethyl)amino]phenyl]diazenyl]-2-ethylidene-4-(trifluoromethyl)hexa-3,5-dienenitrile (PubChem CID 144587577) has the molecular formula C20H20F3N5 and a molecular weight of 387.41 g/mol. Its IUPAC name is (2E,3Z)-3-[[4-[2-cyanoethyl(ethyl)amino]phenyl]diazenyl]-2-ethylidene-4-(trifluoromethyl)hexa-3,5-dienenitrile.

Molecular Properties

Compound Name(2E,3Z)-3-[[4-[2-cyanoethyl(ethyl)amino]phenyl]diazenyl]-2-ethylidene-4-(trifluoromethyl)hexa-3,5-dienenitrile
PubChem CID144587577
Molecular FormulaC20H20F3N5
Molecular Weight387.41 g/mol
Exact Mass387.17
IUPAC Name(2E,3Z)-3-[[4-[2-cyanoethyl(ethyl)amino]phenyl]diazenyl]-2-ethylidene-4-(trifluoromethyl)hexa-3,5-dienenitrile
SMILESC=C/C(=C(/N=N/c1ccc(N(CC)CCC#N)cc1)C(\C#N)=C/C)C(F)(F)F
InChIInChI=1S/C20H20F3N5/c1-4-15(14-25)19(18(5-2)20(21,22)23)27-26-16-8-10-17(11-9-16)28(6-3)13-7-12-24/h4-5,8-11H,2,6-7,13H2,1,3H3/b15-4-,19-18-,27-26+
InChIKeyAQWLJMOOISVJKQ-RTINWXSFSA-N
XLogP5.98
TPSA75.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.41
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-(Ethylphenylamino)propanenitrile
CID 8995
Solvent Yellow 56
CID 17204
4-azido-N,N-dimethylaniline
CID 584035
N-(2-Cyanoethyl)-N-methylaniline
CID 66748
N-Ethyl-N-(trifluoromethyl)aniline
CID 13147752
p-Phenylenediamine, N,N-diethyl-N',N'-dimethyl-
CID 21995
3-(Butylphenylamino)propanenitrile
CID 112757
4-(Diethylamino)phenyl isocyanide
CID 11506542
2-[1-(4-Diethylamino-phenyl)-2,2,2-trifluoro-ethylidene]-malononitrile
CID 624201
4-(Diethylamino)benzenediazonium
CID 67367
2-[1-(3-Fluorophenyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile
CID 2314742
2-[3-(2,4-Difluoroanilino)-1-(dimethylamino)-2-propenylidene]malononitrile
CID 5523562

Frequently Asked Questions

What is the IUPAC name of (2E,3Z)-3-[[4-[2-cyanoethyl(ethyl)amino]phenyl]diazenyl]-2-ethylidene-4-(trifluoromethyl)hexa-3,5-dienenitrile?
The IUPAC name of (2E,3Z)-3-[[4-[2-cyanoethyl(ethyl)amino]phenyl]diazenyl]-2-ethylidene-4-(trifluoromethyl)hexa-3,5-dienenitrile (CID 144587577) is (2E,3Z)-3-[[4-[2-cyanoethyl(ethyl)amino]phenyl]diazenyl]-2-ethylidene-4-(trifluoromethyl)hexa-3,5-dienenitrile.
What is the SMILES notation for (2E,3Z)-3-[[4-[2-cyanoethyl(ethyl)amino]phenyl]diazenyl]-2-ethylidene-4-(trifluoromethyl)hexa-3,5-dienenitrile?
The canonical SMILES for (2E,3Z)-3-[[4-[2-cyanoethyl(ethyl)amino]phenyl]diazenyl]-2-ethylidene-4-(trifluoromethyl)hexa-3,5-dienenitrile is C=C/C(=C(/N=N/c1ccc(N(CC)CCC#N)cc1)C(\C#N)=C/C)C(F)(F)F.
What is the InChIKey of (2E,3Z)-3-[[4-[2-cyanoethyl(ethyl)amino]phenyl]diazenyl]-2-ethylidene-4-(trifluoromethyl)hexa-3,5-dienenitrile?
The InChIKey is AQWLJMOOISVJKQ-RTINWXSFSA-N. The full InChI is InChI=1S/C20H20F3N5/c1-4-15(14-25)19(18(5-2)20(21,22)23)27-26-16-8-10-17(11-9-16)28(6-3)13-7-12-24/h4-5,8-11H,2,6-7,13H2,1,3H3/b15-4-,19-18-,27-26+.
What are the key properties of (2E,3Z)-3-[[4-[2-cyanoethyl(ethyl)amino]phenyl]diazenyl]-2-ethylidene-4-(trifluoromethyl)hexa-3,5-dienenitrile?
(2E,3Z)-3-[[4-[2-cyanoethyl(ethyl)amino]phenyl]diazenyl]-2-ethylidene-4-(trifluoromethyl)hexa-3,5-dienenitrile has a molecular weight of 387.41 g/mol, XLogP of 5.98, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z)-3-[[4-[2-cyanoethyl(ethyl)amino]phenyl]diazenyl]-2-ethylidene-4-(trifluoromethyl)hexa-3,5-dienenitrile is sourced from PubChem (CID 144587577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).