(2Z,4E)-5-amino-6-imino-2-methyl-3-(trifluoromethyl)hexa-2,4-dienenitrile

C8H8F3N3 — CID 167107130

IUPAC(2Z,4E)-5-amino-6-imino-2-methyl-3-(trifluoromethyl)hexa-2,4-dienenitrile
SMILES[H]/N=C/C(N)=C\C(=C(/C)C#N)C(F)(F)F
InChIInChI=1S/C8H8F3N3/c1-5(3-12)7(8(9,10)11)2-6(14)4-13/h2,4,13H,14H2,1H3/b6-2+,7-5-,13-4+
InChIKeyZYCKMNQRMNGWMY-NWZMMFJASA-N
MW203.17 g/mol
LogP1.88
Rot. Bonds2

About (2Z,4E)-5-amino-6-imino-2-methyl-3-(trifluoromethyl)hexa-2,4-dienenitrile

(2Z,4E)-5-amino-6-imino-2-methyl-3-(trifluoromethyl)hexa-2,4-dienenitrile (PubChem CID 167107130) has the molecular formula C8H8F3N3 and a molecular weight of 203.17 g/mol. Its IUPAC name is (2Z,4E)-5-amino-6-imino-2-methyl-3-(trifluoromethyl)hexa-2,4-dienenitrile.

Molecular Properties

Compound Name(2Z,4E)-5-amino-6-imino-2-methyl-3-(trifluoromethyl)hexa-2,4-dienenitrile
PubChem CID167107130
Molecular FormulaC8H8F3N3
Molecular Weight203.17 g/mol
Exact Mass203.07
IUPAC Name(2Z,4E)-5-amino-6-imino-2-methyl-3-(trifluoromethyl)hexa-2,4-dienenitrile
SMILES[H]/N=C/C(N)=C\C(=C(/C)C#N)C(F)(F)F
InChIInChI=1S/C8H8F3N3/c1-5(3-12)7(8(9,10)11)2-6(14)4-13/h2,4,13H,14H2,1H3/b6-2+,7-5-,13-4+
InChIKeyZYCKMNQRMNGWMY-NWZMMFJASA-N
XLogP1.88
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.17
LogP ≤ 51.88
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-5-amino-6-imino-2-methyl-3-(trifluoromethyl)hexa-2,4-dienenitrile?
The IUPAC name of (2Z,4E)-5-amino-6-imino-2-methyl-3-(trifluoromethyl)hexa-2,4-dienenitrile (CID 167107130) is (2Z,4E)-5-amino-6-imino-2-methyl-3-(trifluoromethyl)hexa-2,4-dienenitrile.
What is the SMILES notation for (2Z,4E)-5-amino-6-imino-2-methyl-3-(trifluoromethyl)hexa-2,4-dienenitrile?
The canonical SMILES for (2Z,4E)-5-amino-6-imino-2-methyl-3-(trifluoromethyl)hexa-2,4-dienenitrile is [H]/N=C/C(N)=C\C(=C(/C)C#N)C(F)(F)F.
What is the InChIKey of (2Z,4E)-5-amino-6-imino-2-methyl-3-(trifluoromethyl)hexa-2,4-dienenitrile?
The InChIKey is ZYCKMNQRMNGWMY-NWZMMFJASA-N. The full InChI is InChI=1S/C8H8F3N3/c1-5(3-12)7(8(9,10)11)2-6(14)4-13/h2,4,13H,14H2,1H3/b6-2+,7-5-,13-4+.
What are the key properties of (2Z,4E)-5-amino-6-imino-2-methyl-3-(trifluoromethyl)hexa-2,4-dienenitrile?
(2Z,4E)-5-amino-6-imino-2-methyl-3-(trifluoromethyl)hexa-2,4-dienenitrile has a molecular weight of 203.17 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-amino-6-imino-2-methyl-3-(trifluoromethyl)hexa-2,4-dienenitrile is sourced from PubChem (CID 167107130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).