2-N-methyl-1-N-(3,3,3-trifluoroprop-1-enyl)propane-1,2-diimine

C7H9F3N2 — CID 123146304

IUPAC2-N-methyl-1-N-(3,3,3-trifluoroprop-1-enyl)propane-1,2-diimine
SMILESC/N=C(C)/C=N/C=CC(F)(F)F
InChIInChI=1S/C7H9F3N2/c1-6(11-2)5-12-4-3-7(8,9)10/h3-5H,1-2H3/b4-3?,11-6+,12-5+
InChIKeyNMRRFZVEUDWEQX-QZMOAYHKSA-N
MW178.16 g/mol
LogP2.22
Rot. Bonds2

About 2-N-methyl-1-N-(3,3,3-trifluoroprop-1-enyl)propane-1,2-diimine

2-N-methyl-1-N-(3,3,3-trifluoroprop-1-enyl)propane-1,2-diimine (PubChem CID 123146304) has the molecular formula C7H9F3N2 and a molecular weight of 178.16 g/mol. Its IUPAC name is 2-N-methyl-1-N-(3,3,3-trifluoroprop-1-enyl)propane-1,2-diimine.

Molecular Properties

Compound Name2-N-methyl-1-N-(3,3,3-trifluoroprop-1-enyl)propane-1,2-diimine
PubChem CID123146304
Molecular FormulaC7H9F3N2
Molecular Weight178.16 g/mol
Exact Mass178.07
IUPAC Name2-N-methyl-1-N-(3,3,3-trifluoroprop-1-enyl)propane-1,2-diimine
SMILESC/N=C(C)/C=N/C=CC(F)(F)F
InChIInChI=1S/C7H9F3N2/c1-6(11-2)5-12-4-3-7(8,9)10/h3-5H,1-2H3/b4-3?,11-6+,12-5+
InChIKeyNMRRFZVEUDWEQX-QZMOAYHKSA-N
XLogP2.22
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
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 ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-1-N-(3,3,3-trifluoroprop-1-enyl)propane-1,2-diimine?
The IUPAC name of 2-N-methyl-1-N-(3,3,3-trifluoroprop-1-enyl)propane-1,2-diimine (CID 123146304) is 2-N-methyl-1-N-(3,3,3-trifluoroprop-1-enyl)propane-1,2-diimine.
What is the SMILES notation for 2-N-methyl-1-N-(3,3,3-trifluoroprop-1-enyl)propane-1,2-diimine?
The canonical SMILES for 2-N-methyl-1-N-(3,3,3-trifluoroprop-1-enyl)propane-1,2-diimine is C/N=C(C)/C=N/C=CC(F)(F)F.
What is the InChIKey of 2-N-methyl-1-N-(3,3,3-trifluoroprop-1-enyl)propane-1,2-diimine?
The InChIKey is NMRRFZVEUDWEQX-QZMOAYHKSA-N. The full InChI is InChI=1S/C7H9F3N2/c1-6(11-2)5-12-4-3-7(8,9)10/h3-5H,1-2H3/b4-3?,11-6+,12-5+.
What are the key properties of 2-N-methyl-1-N-(3,3,3-trifluoroprop-1-enyl)propane-1,2-diimine?
2-N-methyl-1-N-(3,3,3-trifluoroprop-1-enyl)propane-1,2-diimine has a molecular weight of 178.16 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-1-N-(3,3,3-trifluoroprop-1-enyl)propane-1,2-diimine is sourced from PubChem (CID 123146304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).