(3E,5Z)-6-amino-4-(trifluoromethoxy)hepta-3,5-dienenitrile

C8H9F3N2O — CID 143808992

IUPAC(3E,5Z)-6-amino-4-(trifluoromethoxy)hepta-3,5-dienenitrile
SMILESC/C(N)=C/C(=C\CC#N)OC(F)(F)F
InChIInChI=1S/C8H9F3N2O/c1-6(13)5-7(3-2-4-12)14-8(9,10)11/h3,5H,2,13H2,1H3/b6-5-,7-3+
InChIKeyZRHJXHOIJVOOOY-KQVMHNMJSA-N
MW206.17 g/mol
LogP2.18
Rot. Bonds3

About (3E,5Z)-6-amino-4-(trifluoromethoxy)hepta-3,5-dienenitrile

(3E,5Z)-6-amino-4-(trifluoromethoxy)hepta-3,5-dienenitrile (PubChem CID 143808992) has the molecular formula C8H9F3N2O and a molecular weight of 206.17 g/mol. Its IUPAC name is (3E,5Z)-6-amino-4-(trifluoromethoxy)hepta-3,5-dienenitrile.

Molecular Properties

Compound Name(3E,5Z)-6-amino-4-(trifluoromethoxy)hepta-3,5-dienenitrile
PubChem CID143808992
Molecular FormulaC8H9F3N2O
Molecular Weight206.17 g/mol
Exact Mass206.07
IUPAC Name(3E,5Z)-6-amino-4-(trifluoromethoxy)hepta-3,5-dienenitrile
SMILESC/C(N)=C/C(=C\CC#N)OC(F)(F)F
InChIInChI=1S/C8H9F3N2O/c1-6(13)5-7(3-2-4-12)14-8(9,10)11/h3,5H,2,13H2,1H3/b6-5-,7-3+
InChIKeyZRHJXHOIJVOOOY-KQVMHNMJSA-N
XLogP2.18
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.17
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3E,5Z)-6-amino-4-(trifluoromethoxy)hepta-3,5-dienenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(Trifluoromethoxy)cyclohepta-1,3,5-trien-1-amine
CID 143062481
(2Z,4E)-5-amino-2-methyl-3-(trifluoromethoxy)hexa-2,4-dienenitrile
CID 162589980
(3E)-5-methyl-4-(trifluoromethoxy)hexa-1,3,5-trien-2-amine
CID 177992452
(2E,4Z,6Z)-6-(trifluoromethoxy)deca-2,4,6-trien-2-amine
CID 178040888

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-6-amino-4-(trifluoromethoxy)hepta-3,5-dienenitrile?
The IUPAC name of (3E,5Z)-6-amino-4-(trifluoromethoxy)hepta-3,5-dienenitrile (CID 143808992) is (3E,5Z)-6-amino-4-(trifluoromethoxy)hepta-3,5-dienenitrile.
What is the SMILES notation for (3E,5Z)-6-amino-4-(trifluoromethoxy)hepta-3,5-dienenitrile?
The canonical SMILES for (3E,5Z)-6-amino-4-(trifluoromethoxy)hepta-3,5-dienenitrile is C/C(N)=C/C(=C\CC#N)OC(F)(F)F.
What is the InChIKey of (3E,5Z)-6-amino-4-(trifluoromethoxy)hepta-3,5-dienenitrile?
The InChIKey is ZRHJXHOIJVOOOY-KQVMHNMJSA-N. The full InChI is InChI=1S/C8H9F3N2O/c1-6(13)5-7(3-2-4-12)14-8(9,10)11/h3,5H,2,13H2,1H3/b6-5-,7-3+.
What are the key properties of (3E,5Z)-6-amino-4-(trifluoromethoxy)hepta-3,5-dienenitrile?
(3E,5Z)-6-amino-4-(trifluoromethoxy)hepta-3,5-dienenitrile has a molecular weight of 206.17 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-6-amino-4-(trifluoromethoxy)hepta-3,5-dienenitrile is sourced from PubChem (CID 143808992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).