3-(dimethylhydrazinylidene)-1,1,1-trifluoro-3-(4-methylphenyl)propan-2-one

C12H13F3N2O — CID 542098

IUPAC3-(dimethylhydrazinylidene)-1,1,1-trifluoro-3-(4-methylphenyl)propan-2-one
SMILESCc1ccc(C(=NN(C)C)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H13F3N2O/c1-8-4-6-9(7-5-8)10(16-17(2)3)11(18)12(13,14)15/h4-7H,1-3H3
InChIKeyTXLQGHPEFXPMIE-UHFFFAOYSA-N
MW258.24 g/mol
LogP2.39
Rot. Bonds3

About 3-(dimethylhydrazinylidene)-1,1,1-trifluoro-3-(4-methylphenyl)propan-2-one

3-(dimethylhydrazinylidene)-1,1,1-trifluoro-3-(4-methylphenyl)propan-2-one (PubChem CID 542098) has the molecular formula C12H13F3N2O and a molecular weight of 258.24 g/mol. Its IUPAC name is 3-(dimethylhydrazinylidene)-1,1,1-trifluoro-3-(4-methylphenyl)propan-2-one.

Molecular Properties

Compound Name3-(dimethylhydrazinylidene)-1,1,1-trifluoro-3-(4-methylphenyl)propan-2-one
PubChem CID542098
Molecular FormulaC12H13F3N2O
Molecular Weight258.24 g/mol
Exact Mass258.10
IUPAC Name3-(dimethylhydrazinylidene)-1,1,1-trifluoro-3-(4-methylphenyl)propan-2-one
SMILESCc1ccc(C(=NN(C)C)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H13F3N2O/c1-8-4-6-9(7-5-8)10(16-17(2)3)11(18)12(13,14)15/h4-7H,1-3H3
InChIKeyTXLQGHPEFXPMIE-UHFFFAOYSA-N
XLogP2.39
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylhydrazinylidene)-1,1,1-trifluoro-3-(4-methylphenyl)propan-2-one?
The IUPAC name of 3-(dimethylhydrazinylidene)-1,1,1-trifluoro-3-(4-methylphenyl)propan-2-one (CID 542098) is 3-(dimethylhydrazinylidene)-1,1,1-trifluoro-3-(4-methylphenyl)propan-2-one.
What is the SMILES notation for 3-(dimethylhydrazinylidene)-1,1,1-trifluoro-3-(4-methylphenyl)propan-2-one?
The canonical SMILES for 3-(dimethylhydrazinylidene)-1,1,1-trifluoro-3-(4-methylphenyl)propan-2-one is Cc1ccc(C(=NN(C)C)C(=O)C(F)(F)F)cc1.
What is the InChIKey of 3-(dimethylhydrazinylidene)-1,1,1-trifluoro-3-(4-methylphenyl)propan-2-one?
The InChIKey is TXLQGHPEFXPMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O/c1-8-4-6-9(7-5-8)10(16-17(2)3)11(18)12(13,14)15/h4-7H,1-3H3.
What are the key properties of 3-(dimethylhydrazinylidene)-1,1,1-trifluoro-3-(4-methylphenyl)propan-2-one?
3-(dimethylhydrazinylidene)-1,1,1-trifluoro-3-(4-methylphenyl)propan-2-one has a molecular weight of 258.24 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylhydrazinylidene)-1,1,1-trifluoro-3-(4-methylphenyl)propan-2-one is sourced from PubChem (CID 542098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).