N'-[(3E)-hexa-3,5-dien-3-yl]-N-(trifluoromethoxy)methanimidamide

C8H11F3N2O — CID 129253220

IUPACN'-[(3E)-hexa-3,5-dien-3-yl]-N-(trifluoromethoxy)methanimidamide
SMILESC=C/C=C(CC)/N=C/NOC(F)(F)F
InChIInChI=1S/C8H11F3N2O/c1-3-5-7(4-2)12-6-13-14-8(9,10)11/h3,5-6H,1,4H2,2H3,(H,12,13)/b7-5+
InChIKeyLNIKFGJKIFTBRY-FNORWQNLSA-N
MW208.18 g/mol
LogP2.54
Rot. Bonds5

About N'-[(3E)-hexa-3,5-dien-3-yl]-N-(trifluoromethoxy)methanimidamide

N'-[(3E)-hexa-3,5-dien-3-yl]-N-(trifluoromethoxy)methanimidamide (PubChem CID 129253220) has the molecular formula C8H11F3N2O and a molecular weight of 208.18 g/mol. Its IUPAC name is N'-[(3E)-hexa-3,5-dien-3-yl]-N-(trifluoromethoxy)methanimidamide.

Molecular Properties

Compound NameN'-[(3E)-hexa-3,5-dien-3-yl]-N-(trifluoromethoxy)methanimidamide
PubChem CID129253220
Molecular FormulaC8H11F3N2O
Molecular Weight208.18 g/mol
Exact Mass208.08
IUPAC NameN'-[(3E)-hexa-3,5-dien-3-yl]-N-(trifluoromethoxy)methanimidamide
SMILESC=C/C=C(CC)/N=C/NOC(F)(F)F
InChIInChI=1S/C8H11F3N2O/c1-3-5-7(4-2)12-6-13-14-8(9,10)11/h3,5-6H,1,4H2,2H3,(H,12,13)/b7-5+
InChIKeyLNIKFGJKIFTBRY-FNORWQNLSA-N
XLogP2.54
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(3E)-hexa-3,5-dien-3-yl]-N-(trifluoromethoxy)methanimidamide?
The IUPAC name of N'-[(3E)-hexa-3,5-dien-3-yl]-N-(trifluoromethoxy)methanimidamide (CID 129253220) is N'-[(3E)-hexa-3,5-dien-3-yl]-N-(trifluoromethoxy)methanimidamide.
What is the SMILES notation for N'-[(3E)-hexa-3,5-dien-3-yl]-N-(trifluoromethoxy)methanimidamide?
The canonical SMILES for N'-[(3E)-hexa-3,5-dien-3-yl]-N-(trifluoromethoxy)methanimidamide is C=C/C=C(CC)/N=C/NOC(F)(F)F.
What is the InChIKey of N'-[(3E)-hexa-3,5-dien-3-yl]-N-(trifluoromethoxy)methanimidamide?
The InChIKey is LNIKFGJKIFTBRY-FNORWQNLSA-N. The full InChI is InChI=1S/C8H11F3N2O/c1-3-5-7(4-2)12-6-13-14-8(9,10)11/h3,5-6H,1,4H2,2H3,(H,12,13)/b7-5+.
What are the key properties of N'-[(3E)-hexa-3,5-dien-3-yl]-N-(trifluoromethoxy)methanimidamide?
N'-[(3E)-hexa-3,5-dien-3-yl]-N-(trifluoromethoxy)methanimidamide has a molecular weight of 208.18 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3E)-hexa-3,5-dien-3-yl]-N-(trifluoromethoxy)methanimidamide is sourced from PubChem (CID 129253220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).