2-methyl-1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propan-1-one

C12H11F3N2O — CID 70823708

IUPAC2-methyl-1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propan-1-one
SMILESCC(C)C(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1
InChIInChI=1S/C12H11F3N2O/c1-7(2)10(18)8-3-5-9(6-4-8)11(16-17-11)12(13,14)15/h3-7H,1-2H3
InChIKeyHWEUNYNYROYDTJ-UHFFFAOYSA-N
MW256.23 g/mol
LogP3.71
Rot. Bonds3

About 2-methyl-1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propan-1-one

2-methyl-1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propan-1-one (PubChem CID 70823708) has the molecular formula C12H11F3N2O and a molecular weight of 256.23 g/mol. Its IUPAC name is 2-methyl-1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propan-1-one
PubChem CID70823708
Molecular FormulaC12H11F3N2O
Molecular Weight256.23 g/mol
Exact Mass256.08
IUPAC Name2-methyl-1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propan-1-one
SMILESCC(C)C(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1
InChIInChI=1S/C12H11F3N2O/c1-7(2)10(18)8-3-5-9(6-4-8)11(16-17-11)12(13,14)15/h3-7H,1-2H3
InChIKeyHWEUNYNYROYDTJ-UHFFFAOYSA-N
XLogP3.71
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-methyl-1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propan-1-one (CID 70823708) is 2-methyl-1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propan-1-one is CC(C)C(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1.
What is the InChIKey of 2-methyl-1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propan-1-one?
The InChIKey is HWEUNYNYROYDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O/c1-7(2)10(18)8-3-5-9(6-4-8)11(16-17-11)12(13,14)15/h3-7H,1-2H3.
What are the key properties of 2-methyl-1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propan-1-one?
2-methyl-1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propan-1-one has a molecular weight of 256.23 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propan-1-one is sourced from PubChem (CID 70823708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).