N'-methyl-N-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]methanimidamide

C6H9F3N2 — CID 130179341

IUPACN'-methyl-N-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]methanimidamide
SMILESC/N=C/N/C=C(\C)C(F)(F)F
InChIInChI=1S/C6H9F3N2/c1-5(6(7,8)9)3-11-4-10-2/h3-4H,1-2H3,(H,10,11)/b5-3+
InChIKeyQYVKOVRJKFTUFR-HWKANZROSA-N
MW166.15 g/mol
LogP1.70
Rot. Bonds2

About N'-methyl-N-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]methanimidamide

N'-methyl-N-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]methanimidamide (PubChem CID 130179341) has the molecular formula C6H9F3N2 and a molecular weight of 166.15 g/mol. Its IUPAC name is N'-methyl-N-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]methanimidamide.

Molecular Properties

Compound NameN'-methyl-N-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]methanimidamide
PubChem CID130179341
Molecular FormulaC6H9F3N2
Molecular Weight166.15 g/mol
Exact Mass166.07
IUPAC NameN'-methyl-N-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]methanimidamide
SMILESC/N=C/N/C=C(\C)C(F)(F)F
InChIInChI=1S/C6H9F3N2/c1-5(6(7,8)9)3-11-4-10-2/h3-4H,1-2H3,(H,10,11)/b5-3+
InChIKeyQYVKOVRJKFTUFR-HWKANZROSA-N
XLogP1.70
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.15
LogP ≤ 51.70
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'}

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Related Compounds

5-(Trifluoromethyl)-1,4-dihydropyrimidine
CID 91135138
N'-[(Z)-2-fluoro-3-(methylamino)prop-2-enyl]methanimidamide
CID 135244616
N'-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]methanimidamide
CID 138462458
2-Fluoro-5-methyl-1,4-dihydropyrimidine
CID 147028247
2-Fluoro-5-(trifluoromethyl)-1,4-dihydropyrimidine
CID 173391267
N'-[(E)-2-(trifluoromethyl)but-1-enyl]methanimidamide
CID 142488378
5-Methyl-1,4-dihydropyrimidine
CID 57014191
N'-methyl-N-(2-methylbut-1-enyl)methanimidamide
CID 89934043
N'-methyl-N-[(E)-2-methylbut-1-enyl]methanimidamide
CID 117756155
N'-methyl-N-(2-methylprop-1-enyl)methanimidamide
CID 123505276
ethane;N'-methyl-N-(2-methylprop-1-enyl)methanimidamide
CID 144649640
N'-methanimidoyl-N-(2-methylprop-1-enyl)methanimidamide
CID 176517541

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]methanimidamide?
The IUPAC name of N'-methyl-N-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]methanimidamide (CID 130179341) is N'-methyl-N-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]methanimidamide.
What is the SMILES notation for N'-methyl-N-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]methanimidamide?
The canonical SMILES for N'-methyl-N-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]methanimidamide is C/N=C/N/C=C(\C)C(F)(F)F.
What is the InChIKey of N'-methyl-N-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]methanimidamide?
The InChIKey is QYVKOVRJKFTUFR-HWKANZROSA-N. The full InChI is InChI=1S/C6H9F3N2/c1-5(6(7,8)9)3-11-4-10-2/h3-4H,1-2H3,(H,10,11)/b5-3+.
What are the key properties of N'-methyl-N-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]methanimidamide?
N'-methyl-N-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]methanimidamide has a molecular weight of 166.15 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]methanimidamide is sourced from PubChem (CID 130179341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).