(2Z,4E)-5-amino-2-methyl-3-(trifluoromethoxy)hexa-2,4-dienenitrile

C8H9F3N2O — CID 162589980

IUPAC(2Z,4E)-5-amino-2-methyl-3-(trifluoromethoxy)hexa-2,4-dienenitrile
SMILESC/C(C#N)=C(\C=C(/C)N)OC(F)(F)F
InChIInChI=1S/C8H9F3N2O/c1-5(4-12)7(3-6(2)13)14-8(9,10)11/h3H,13H2,1-2H3/b6-3+,7-5-
InChIKeyBKURHBYBFSHWBF-MZECIPTHSA-N
MW206.17 g/mol
LogP2.18
Rot. Bonds2

About (2Z,4E)-5-amino-2-methyl-3-(trifluoromethoxy)hexa-2,4-dienenitrile

(2Z,4E)-5-amino-2-methyl-3-(trifluoromethoxy)hexa-2,4-dienenitrile (PubChem CID 162589980) has the molecular formula C8H9F3N2O and a molecular weight of 206.17 g/mol. Its IUPAC name is (2Z,4E)-5-amino-2-methyl-3-(trifluoromethoxy)hexa-2,4-dienenitrile.

Molecular Properties

Compound Name(2Z,4E)-5-amino-2-methyl-3-(trifluoromethoxy)hexa-2,4-dienenitrile
PubChem CID162589980
Molecular FormulaC8H9F3N2O
Molecular Weight206.17 g/mol
Exact Mass206.07
IUPAC Name(2Z,4E)-5-amino-2-methyl-3-(trifluoromethoxy)hexa-2,4-dienenitrile
SMILESC/C(C#N)=C(\C=C(/C)N)OC(F)(F)F
InChIInChI=1S/C8H9F3N2O/c1-5(4-12)7(3-6(2)13)14-8(9,10)11/h3H,13H2,1-2H3/b6-3+,7-5-
InChIKeyBKURHBYBFSHWBF-MZECIPTHSA-N
XLogP2.18
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3E,5Z)-6-amino-4-(trifluoromethoxy)hepta-3,5-dienenitrile
CID 143808992

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-5-amino-2-methyl-3-(trifluoromethoxy)hexa-2,4-dienenitrile?
The IUPAC name of (2Z,4E)-5-amino-2-methyl-3-(trifluoromethoxy)hexa-2,4-dienenitrile (CID 162589980) is (2Z,4E)-5-amino-2-methyl-3-(trifluoromethoxy)hexa-2,4-dienenitrile.
What is the SMILES notation for (2Z,4E)-5-amino-2-methyl-3-(trifluoromethoxy)hexa-2,4-dienenitrile?
The canonical SMILES for (2Z,4E)-5-amino-2-methyl-3-(trifluoromethoxy)hexa-2,4-dienenitrile is C/C(C#N)=C(\C=C(/C)N)OC(F)(F)F.
What is the InChIKey of (2Z,4E)-5-amino-2-methyl-3-(trifluoromethoxy)hexa-2,4-dienenitrile?
The InChIKey is BKURHBYBFSHWBF-MZECIPTHSA-N. The full InChI is InChI=1S/C8H9F3N2O/c1-5(4-12)7(3-6(2)13)14-8(9,10)11/h3H,13H2,1-2H3/b6-3+,7-5-.
What are the key properties of (2Z,4E)-5-amino-2-methyl-3-(trifluoromethoxy)hexa-2,4-dienenitrile?
(2Z,4E)-5-amino-2-methyl-3-(trifluoromethoxy)hexa-2,4-dienenitrile has a molecular weight of 206.17 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-amino-2-methyl-3-(trifluoromethoxy)hexa-2,4-dienenitrile is sourced from PubChem (CID 162589980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).