(2E,4E)-2,5-diamino-3-(trifluoromethyl)hepta-2,4,6-trienenitrile

C8H8F3N3 — CID 118906435

IUPAC(2E,4E)-2,5-diamino-3-(trifluoromethyl)hepta-2,4,6-trienenitrile
SMILESC=C/C(N)=C\C(=C(/N)C#N)C(F)(F)F
InChIInChI=1S/C8H8F3N3/c1-2-5(13)3-6(7(14)4-12)8(9,10)11/h2-3H,1,13-14H2/b5-3+,7-6+
InChIKeyKXQAHCDKVNGBCG-TWTPFVCWSA-N
MW203.17 g/mol
LogP1.31
Rot. Bonds2

About (2E,4E)-2,5-diamino-3-(trifluoromethyl)hepta-2,4,6-trienenitrile

(2E,4E)-2,5-diamino-3-(trifluoromethyl)hepta-2,4,6-trienenitrile (PubChem CID 118906435) has the molecular formula C8H8F3N3 and a molecular weight of 203.17 g/mol. Its IUPAC name is (2E,4E)-2,5-diamino-3-(trifluoromethyl)hepta-2,4,6-trienenitrile.

Molecular Properties

Compound Name(2E,4E)-2,5-diamino-3-(trifluoromethyl)hepta-2,4,6-trienenitrile
PubChem CID118906435
Molecular FormulaC8H8F3N3
Molecular Weight203.17 g/mol
Exact Mass203.07
IUPAC Name(2E,4E)-2,5-diamino-3-(trifluoromethyl)hepta-2,4,6-trienenitrile
SMILESC=C/C(N)=C\C(=C(/N)C#N)C(F)(F)F
InChIInChI=1S/C8H8F3N3/c1-2-5(13)3-6(7(14)4-12)8(9,10)11/h2-3H,1,13-14H2/b5-3+,7-6+
InChIKeyKXQAHCDKVNGBCG-TWTPFVCWSA-N
XLogP1.31
TPSA75.83 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 ≤ 51.31
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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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2,5-diamino-3-(trifluoromethyl)hepta-2,4,6-trienenitrile?
The IUPAC name of (2E,4E)-2,5-diamino-3-(trifluoromethyl)hepta-2,4,6-trienenitrile (CID 118906435) is (2E,4E)-2,5-diamino-3-(trifluoromethyl)hepta-2,4,6-trienenitrile.
What is the SMILES notation for (2E,4E)-2,5-diamino-3-(trifluoromethyl)hepta-2,4,6-trienenitrile?
The canonical SMILES for (2E,4E)-2,5-diamino-3-(trifluoromethyl)hepta-2,4,6-trienenitrile is C=C/C(N)=C\C(=C(/N)C#N)C(F)(F)F.
What is the InChIKey of (2E,4E)-2,5-diamino-3-(trifluoromethyl)hepta-2,4,6-trienenitrile?
The InChIKey is KXQAHCDKVNGBCG-TWTPFVCWSA-N. The full InChI is InChI=1S/C8H8F3N3/c1-2-5(13)3-6(7(14)4-12)8(9,10)11/h2-3H,1,13-14H2/b5-3+,7-6+.
What are the key properties of (2E,4E)-2,5-diamino-3-(trifluoromethyl)hepta-2,4,6-trienenitrile?
(2E,4E)-2,5-diamino-3-(trifluoromethyl)hepta-2,4,6-trienenitrile has a molecular weight of 203.17 g/mol, XLogP of 1.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2,5-diamino-3-(trifluoromethyl)hepta-2,4,6-trienenitrile is sourced from PubChem (CID 118906435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).