N'-methyl-N-(1,1,1-trifluoro-3-methylbut-3-en-2-ylidene)methanimidamide

C7H9F3N2 — CID 155442426

IUPACN'-methyl-N-(1,1,1-trifluoro-3-methylbut-3-en-2-ylidene)methanimidamide
SMILESC=C(C)/C(=N\C=N\C)C(F)(F)F
InChIInChI=1S/C7H9F3N2/c1-5(2)6(7(8,9)10)12-4-11-3/h4H,1H2,2-3H3/b11-4+,12-6+
InChIKeyWMYTYRWKCOHWHN-RYYWOMKVSA-N
MW178.16 g/mol
LogP2.22
Rot. Bonds2

About N'-methyl-N-(1,1,1-trifluoro-3-methylbut-3-en-2-ylidene)methanimidamide

N'-methyl-N-(1,1,1-trifluoro-3-methylbut-3-en-2-ylidene)methanimidamide (PubChem CID 155442426) has the molecular formula C7H9F3N2 and a molecular weight of 178.16 g/mol. Its IUPAC name is N'-methyl-N-(1,1,1-trifluoro-3-methylbut-3-en-2-ylidene)methanimidamide.

Molecular Properties

Compound NameN'-methyl-N-(1,1,1-trifluoro-3-methylbut-3-en-2-ylidene)methanimidamide
PubChem CID155442426
Molecular FormulaC7H9F3N2
Molecular Weight178.16 g/mol
Exact Mass178.07
IUPAC NameN'-methyl-N-(1,1,1-trifluoro-3-methylbut-3-en-2-ylidene)methanimidamide
SMILESC=C(C)/C(=N\C=N\C)C(F)(F)F
InChIInChI=1S/C7H9F3N2/c1-5(2)6(7(8,9)10)12-4-11-3/h4H,1H2,2-3H3/b11-4+,12-6+
InChIKeyWMYTYRWKCOHWHN-RYYWOMKVSA-N
XLogP2.22
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.16
LogP ≤ 52.22
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-(1,1,1-trifluoro-3-methylbut-3-en-2-ylidene)methanimidamide?
The IUPAC name of N'-methyl-N-(1,1,1-trifluoro-3-methylbut-3-en-2-ylidene)methanimidamide (CID 155442426) is N'-methyl-N-(1,1,1-trifluoro-3-methylbut-3-en-2-ylidene)methanimidamide.
What is the SMILES notation for N'-methyl-N-(1,1,1-trifluoro-3-methylbut-3-en-2-ylidene)methanimidamide?
The canonical SMILES for N'-methyl-N-(1,1,1-trifluoro-3-methylbut-3-en-2-ylidene)methanimidamide is C=C(C)/C(=N\C=N\C)C(F)(F)F.
What is the InChIKey of N'-methyl-N-(1,1,1-trifluoro-3-methylbut-3-en-2-ylidene)methanimidamide?
The InChIKey is WMYTYRWKCOHWHN-RYYWOMKVSA-N. The full InChI is InChI=1S/C7H9F3N2/c1-5(2)6(7(8,9)10)12-4-11-3/h4H,1H2,2-3H3/b11-4+,12-6+.
What are the key properties of N'-methyl-N-(1,1,1-trifluoro-3-methylbut-3-en-2-ylidene)methanimidamide?
N'-methyl-N-(1,1,1-trifluoro-3-methylbut-3-en-2-ylidene)methanimidamide has a molecular weight of 178.16 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(1,1,1-trifluoro-3-methylbut-3-en-2-ylidene)methanimidamide is sourced from PubChem (CID 155442426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).