(2E,4E)-5-amino-2-(methylideneamino)-3-(trifluoromethyl)hexa-2,4-dienenitrile

C8H8F3N3 — CID 155371245

IUPAC(2E,4E)-5-amino-2-(methylideneamino)-3-(trifluoromethyl)hexa-2,4-dienenitrile
SMILESC=N/C(C#N)=C(\C=C(/C)N)C(F)(F)F
InChIInChI=1S/C8H8F3N3/c1-5(13)3-6(8(9,10)11)7(4-12)14-2/h3H,2,13H2,1H3/b5-3+,7-6+
InChIKeyUMLZXBWSOIXVOV-TWTPFVCWSA-N
MW203.17 g/mol
LogP1.89
Rot. Bonds2

About (2E,4E)-5-amino-2-(methylideneamino)-3-(trifluoromethyl)hexa-2,4-dienenitrile

(2E,4E)-5-amino-2-(methylideneamino)-3-(trifluoromethyl)hexa-2,4-dienenitrile (PubChem CID 155371245) has the molecular formula C8H8F3N3 and a molecular weight of 203.17 g/mol. Its IUPAC name is (2E,4E)-5-amino-2-(methylideneamino)-3-(trifluoromethyl)hexa-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4E)-5-amino-2-(methylideneamino)-3-(trifluoromethyl)hexa-2,4-dienenitrile
PubChem CID155371245
Molecular FormulaC8H8F3N3
Molecular Weight203.17 g/mol
Exact Mass203.07
IUPAC Name(2E,4E)-5-amino-2-(methylideneamino)-3-(trifluoromethyl)hexa-2,4-dienenitrile
SMILESC=N/C(C#N)=C(\C=C(/C)N)C(F)(F)F
InChIInChI=1S/C8H8F3N3/c1-5(13)3-6(8(9,10)11)7(4-12)14-2/h3H,2,13H2,1H3/b5-3+,7-6+
InChIKeyUMLZXBWSOIXVOV-TWTPFVCWSA-N
XLogP1.89
TPSA62.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.17
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4E)-5-bromo-3-fluoro-2-(methylideneamino)hexa-2,4-dienenitrile
CID 167284948
(2Z,4E)-5-amino-6-imino-2-methyl-3-(trifluoromethyl)hexa-2,4-dienenitrile
CID 167107130
(2E,4E)-2-amino-5-isocyanato-3-(trifluoromethyl)hepta-2,4,6-trienenitrile
CID 137445258
(2E,4Z)-2,5-diamino-3-(trifluoromethyl)penta-2,4-dienenitrile
CID 167032651
(Z)-5,5,5-trifluoro-4-iminopent-2-en-2-amine
CID 138509620
(2Z,4Z)-4-methyl-2-(methylideneamino)hexa-2,4-dienenitrile
CID 138661706
(E)-4-(3,3,3-trifluoroprop-1-en-2-ylimino)but-2-en-2-amine
CID 143245790
N'-[(Z)-3,3,3-trifluoro-1-(methylideneamino)prop-1-en-2-yl]ethanimidamide
CID 167221961
(2E,4E)-4-chloro-5-(methylideneamino)penta-2,4-dien-2-amine
CID 138700894
(Z)-5,5,5-trifluoro-4-(methylideneamino)pent-3-en-2-one
CID 90918047
(E)-5,5-dimethyl-4-methylidenehex-2-en-2-amine
CID 142985174
buta-1,3-diene;2-methylbuta-1,3-diene;2-methylprop-2-enenitrile
CID 174444514

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-amino-2-(methylideneamino)-3-(trifluoromethyl)hexa-2,4-dienenitrile?
The IUPAC name of (2E,4E)-5-amino-2-(methylideneamino)-3-(trifluoromethyl)hexa-2,4-dienenitrile (CID 155371245) is (2E,4E)-5-amino-2-(methylideneamino)-3-(trifluoromethyl)hexa-2,4-dienenitrile.
What is the SMILES notation for (2E,4E)-5-amino-2-(methylideneamino)-3-(trifluoromethyl)hexa-2,4-dienenitrile?
The canonical SMILES for (2E,4E)-5-amino-2-(methylideneamino)-3-(trifluoromethyl)hexa-2,4-dienenitrile is C=N/C(C#N)=C(\C=C(/C)N)C(F)(F)F.
What is the InChIKey of (2E,4E)-5-amino-2-(methylideneamino)-3-(trifluoromethyl)hexa-2,4-dienenitrile?
The InChIKey is UMLZXBWSOIXVOV-TWTPFVCWSA-N. The full InChI is InChI=1S/C8H8F3N3/c1-5(13)3-6(8(9,10)11)7(4-12)14-2/h3H,2,13H2,1H3/b5-3+,7-6+.
What are the key properties of (2E,4E)-5-amino-2-(methylideneamino)-3-(trifluoromethyl)hexa-2,4-dienenitrile?
(2E,4E)-5-amino-2-(methylideneamino)-3-(trifluoromethyl)hexa-2,4-dienenitrile has a molecular weight of 203.17 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-amino-2-(methylideneamino)-3-(trifluoromethyl)hexa-2,4-dienenitrile is sourced from PubChem (CID 155371245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).