(2E,4Z)-2,5-diamino-3-(trifluoromethyl)penta-2,4-dienenitrile

C6H6F3N3 — CID 167032651

IUPAC(2E,4Z)-2,5-diamino-3-(trifluoromethyl)penta-2,4-dienenitrile
SMILESN#C/C(N)=C(/C=C\N)C(F)(F)F
InChIInChI=1S/C6H6F3N3/c7-6(8,9)4(1-2-10)5(12)3-11/h1-2H,10,12H2/b2-1-,5-4+
InChIKeyUXZBHYGYDJXVQF-RKKGELDJSA-N
MW177.13 g/mol
LogP0.76
Rot. Bonds1

About (2E,4Z)-2,5-diamino-3-(trifluoromethyl)penta-2,4-dienenitrile

(2E,4Z)-2,5-diamino-3-(trifluoromethyl)penta-2,4-dienenitrile (PubChem CID 167032651) has the molecular formula C6H6F3N3 and a molecular weight of 177.13 g/mol. Its IUPAC name is (2E,4Z)-2,5-diamino-3-(trifluoromethyl)penta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4Z)-2,5-diamino-3-(trifluoromethyl)penta-2,4-dienenitrile
PubChem CID167032651
Molecular FormulaC6H6F3N3
Molecular Weight177.13 g/mol
Exact Mass177.05
IUPAC Name(2E,4Z)-2,5-diamino-3-(trifluoromethyl)penta-2,4-dienenitrile
SMILESN#C/C(N)=C(/C=C\N)C(F)(F)F
InChIInChI=1S/C6H6F3N3/c7-6(8,9)4(1-2-10)5(12)3-11/h1-2H,10,12H2/b2-1-,5-4+
InChIKeyUXZBHYGYDJXVQF-RKKGELDJSA-N
XLogP0.76
TPSA75.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.13
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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,4E)-2-amino-5-isocyanato-3-(trifluoromethyl)hepta-2,4,6-trienenitrile
CID 137445258
(2E,4E)-5-amino-2-(methylideneamino)-3-(trifluoromethyl)hexa-2,4-dienenitrile
CID 155371245
CID 131868800
CID 131868800
(2Z,4E)-5-amino-6-imino-2-methyl-3-(trifluoromethyl)hexa-2,4-dienenitrile
CID 167107130
N'-[(E)-2-amino-1,2-dicyanoethenyl]methanimidamide
CID 3005068
4,4,4-trifluoro-2-(trifluoromethyl)but-2-enenitrile
CID 175105276
1-cyano-N'-fluoromethanimidamide
CID 23233998
(Z)-2-amino-3-[2-[(Z)-2-amino-1,2-dicyanoethenyl]iminoethylideneamino]but-2-enedinitrile
CID 5466521
2-[[(Z)-4-aminobut-3-en-2-ylidene]amino]acetonitrile
CID 59932316
4,4,4-trifluoro-3-(trifluoromethyl)but-2-enenitrile
CID 12006793
(E)-4,4,4-trifluoro-3-propan-2-yliminobut-1-ene-1,2-diamine
CID 169213599
CID 162440577
CID 162440577

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-2,5-diamino-3-(trifluoromethyl)penta-2,4-dienenitrile?
The IUPAC name of (2E,4Z)-2,5-diamino-3-(trifluoromethyl)penta-2,4-dienenitrile (CID 167032651) is (2E,4Z)-2,5-diamino-3-(trifluoromethyl)penta-2,4-dienenitrile.
What is the SMILES notation for (2E,4Z)-2,5-diamino-3-(trifluoromethyl)penta-2,4-dienenitrile?
The canonical SMILES for (2E,4Z)-2,5-diamino-3-(trifluoromethyl)penta-2,4-dienenitrile is N#C/C(N)=C(/C=C\N)C(F)(F)F.
What is the InChIKey of (2E,4Z)-2,5-diamino-3-(trifluoromethyl)penta-2,4-dienenitrile?
The InChIKey is UXZBHYGYDJXVQF-RKKGELDJSA-N. The full InChI is InChI=1S/C6H6F3N3/c7-6(8,9)4(1-2-10)5(12)3-11/h1-2H,10,12H2/b2-1-,5-4+.
What are the key properties of (2E,4Z)-2,5-diamino-3-(trifluoromethyl)penta-2,4-dienenitrile?
(2E,4Z)-2,5-diamino-3-(trifluoromethyl)penta-2,4-dienenitrile has a molecular weight of 177.13 g/mol, XLogP of 0.76, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-2,5-diamino-3-(trifluoromethyl)penta-2,4-dienenitrile is sourced from PubChem (CID 167032651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).