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

C9H6F3N3O — CID 137445258

IUPAC(2E,4E)-2-amino-5-isocyanato-3-(trifluoromethyl)hepta-2,4,6-trienenitrile
SMILESC=C/C(=C\C(=C(/N)C#N)C(F)(F)F)N=C=O
InChIInChI=1S/C9H6F3N3O/c1-2-6(15-5-16)3-7(8(14)4-13)9(10,11)12/h2-3H,1,14H2/b6-3+,8-7+
InChIKeyQPOFHCZLQZQKDH-ZICOWINBSA-N
MW229.16 g/mol
LogP1.69
Rot. Bonds3

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

(2E,4E)-2-amino-5-isocyanato-3-(trifluoromethyl)hepta-2,4,6-trienenitrile (PubChem CID 137445258) has the molecular formula C9H6F3N3O and a molecular weight of 229.16 g/mol. Its IUPAC name is (2E,4E)-2-amino-5-isocyanato-3-(trifluoromethyl)hepta-2,4,6-trienenitrile.

Molecular Properties

Compound Name(2E,4E)-2-amino-5-isocyanato-3-(trifluoromethyl)hepta-2,4,6-trienenitrile
PubChem CID137445258
Molecular FormulaC9H6F3N3O
Molecular Weight229.16 g/mol
Exact Mass229.05
IUPAC Name(2E,4E)-2-amino-5-isocyanato-3-(trifluoromethyl)hepta-2,4,6-trienenitrile
SMILESC=C/C(=C\C(=C(/N)C#N)C(F)(F)F)N=C=O
InChIInChI=1S/C9H6F3N3O/c1-2-6(15-5-16)3-7(8(14)4-13)9(10,11)12/h2-3H,1,14H2/b6-3+,8-7+
InChIKeyQPOFHCZLQZQKDH-ZICOWINBSA-N
XLogP1.69
TPSA79.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.16
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E,4Z)-2,5-diamino-3-(trifluoromethyl)penta-2,4-dienenitrile
CID 167032651
(2E,4E)-5-amino-2-(methylideneamino)-3-(trifluoromethyl)hexa-2,4-dienenitrile
CID 155371245
(3E)-4-amino-1,1,1-trifluorohexa-3,5-dien-2-one
CID 176670545
2-oxobut-3-enoyl isocyanate
CID 54312002
1,1-difluoro-2-(trifluoromethyl)buta-1,3-diene
CID 15204769
(2E,4Z)-2-formyl-4-(methylideneamino)hepta-2,4,6-trienenitrile
CID 145284840
(2Z,4E)-5-amino-6-imino-2-methyl-3-(trifluoromethyl)hexa-2,4-dienenitrile
CID 167107130
2-(1-aminoprop-2-enylidene)propanedinitrile
CID 18620400
N'-ethenyl-2,2,2-trifluoroethanimidamide
CID 134560294
1,1,1-trifluorobut-3-en-2-ylidenehydrazine
CID 118457579
1-cyano-N'-fluoromethanimidamide
CID 23233998
2-isocyanatoprop-2-enoic acid;bis(prop-2-enoic acid)
CID 175460644

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-amino-5-isocyanato-3-(trifluoromethyl)hepta-2,4,6-trienenitrile?
The IUPAC name of (2E,4E)-2-amino-5-isocyanato-3-(trifluoromethyl)hepta-2,4,6-trienenitrile (CID 137445258) is (2E,4E)-2-amino-5-isocyanato-3-(trifluoromethyl)hepta-2,4,6-trienenitrile.
What is the SMILES notation for (2E,4E)-2-amino-5-isocyanato-3-(trifluoromethyl)hepta-2,4,6-trienenitrile?
The canonical SMILES for (2E,4E)-2-amino-5-isocyanato-3-(trifluoromethyl)hepta-2,4,6-trienenitrile is C=C/C(=C\C(=C(/N)C#N)C(F)(F)F)N=C=O.
What is the InChIKey of (2E,4E)-2-amino-5-isocyanato-3-(trifluoromethyl)hepta-2,4,6-trienenitrile?
The InChIKey is QPOFHCZLQZQKDH-ZICOWINBSA-N. The full InChI is InChI=1S/C9H6F3N3O/c1-2-6(15-5-16)3-7(8(14)4-13)9(10,11)12/h2-3H,1,14H2/b6-3+,8-7+.
What are the key properties of (2E,4E)-2-amino-5-isocyanato-3-(trifluoromethyl)hepta-2,4,6-trienenitrile?
(2E,4E)-2-amino-5-isocyanato-3-(trifluoromethyl)hepta-2,4,6-trienenitrile has a molecular weight of 229.16 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-amino-5-isocyanato-3-(trifluoromethyl)hepta-2,4,6-trienenitrile is sourced from PubChem (CID 137445258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).