2,2,2-trifluoro-N'-[(1Z)-2-methylbuta-1,3-dienyl]ethanimidamide

C7H9F3N2 — CID 88917947

IUPAC2,2,2-trifluoro-N'-[(1Z)-2-methylbuta-1,3-dienyl]ethanimidamide
SMILESC=C/C(C)=C\N=C(/N)C(F)(F)F
InChIInChI=1S/C7H9F3N2/c1-3-5(2)4-12-6(11)7(8,9)10/h3-4H,1H2,2H3,(H2,11,12)/b5-4-
InChIKeyKMLYLYANESHDJM-PLNGDYQASA-N
MW178.16 g/mol
LogP2.00
Rot. Bonds2

About 2,2,2-trifluoro-N'-[(1Z)-2-methylbuta-1,3-dienyl]ethanimidamide

2,2,2-trifluoro-N'-[(1Z)-2-methylbuta-1,3-dienyl]ethanimidamide (PubChem CID 88917947) has the molecular formula C7H9F3N2 and a molecular weight of 178.16 g/mol. Its IUPAC name is 2,2,2-trifluoro-N'-[(1Z)-2-methylbuta-1,3-dienyl]ethanimidamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N'-[(1Z)-2-methylbuta-1,3-dienyl]ethanimidamide
PubChem CID88917947
Molecular FormulaC7H9F3N2
Molecular Weight178.16 g/mol
Exact Mass178.07
IUPAC Name2,2,2-trifluoro-N'-[(1Z)-2-methylbuta-1,3-dienyl]ethanimidamide
SMILESC=C/C(C)=C\N=C(/N)C(F)(F)F
InChIInChI=1S/C7H9F3N2/c1-3-5(2)4-12-6(11)7(8,9)10/h3-4H,1H2,2H3,(H2,11,12)/b5-4-
InChIKeyKMLYLYANESHDJM-PLNGDYQASA-N
XLogP2.00
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.16
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-N'-(4,4,4-trifluoro-3-methylbut-1-enyl)ethanediimidamide
CID 123619975
2,2-difluoro-N'-[(1E)-2-methylbuta-1,3-dienyl]-N-methylidenepropanimidamide
CID 135170373
N'-[(1Z)-3-(difluoromethyl)buta-1,3-dienyl]propanimidamide
CID 163851621
N'-[(1E,3Z)-2-(trifluoromethyl)penta-1,3-dienyl]ethanimidamide
CID 162560089
N'-[(Z)-4,4,4-trifluoro-3-methylbut-1-enyl]ethanimidamide
CID 162561600
N'-[(1Z)-2-methylbuta-1,3-dienyl]ethanimidamide
CID 88917570
2-[(1Z)-2-methylbuta-1,3-dienyl]guanidine
CID 89358741

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N'-[(1Z)-2-methylbuta-1,3-dienyl]ethanimidamide?
The IUPAC name of 2,2,2-trifluoro-N'-[(1Z)-2-methylbuta-1,3-dienyl]ethanimidamide (CID 88917947) is 2,2,2-trifluoro-N'-[(1Z)-2-methylbuta-1,3-dienyl]ethanimidamide.
What is the SMILES notation for 2,2,2-trifluoro-N'-[(1Z)-2-methylbuta-1,3-dienyl]ethanimidamide?
The canonical SMILES for 2,2,2-trifluoro-N'-[(1Z)-2-methylbuta-1,3-dienyl]ethanimidamide is C=C/C(C)=C\N=C(/N)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N'-[(1Z)-2-methylbuta-1,3-dienyl]ethanimidamide?
The InChIKey is KMLYLYANESHDJM-PLNGDYQASA-N. The full InChI is InChI=1S/C7H9F3N2/c1-3-5(2)4-12-6(11)7(8,9)10/h3-4H,1H2,2H3,(H2,11,12)/b5-4-.
What are the key properties of 2,2,2-trifluoro-N'-[(1Z)-2-methylbuta-1,3-dienyl]ethanimidamide?
2,2,2-trifluoro-N'-[(1Z)-2-methylbuta-1,3-dienyl]ethanimidamide has a molecular weight of 178.16 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N'-[(1Z)-2-methylbuta-1,3-dienyl]ethanimidamide is sourced from PubChem (CID 88917947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).