3-[3-(bromomethyl)phenyl]-3-(trifluoromethyl)diaziridine

C9H8BrF3N2 — CID 89382831

IUPAC3-[3-(bromomethyl)phenyl]-3-(trifluoromethyl)diaziridine
SMILESFC(F)(F)C1(c2cccc(CBr)c2)NN1
InChIInChI=1S/C9H8BrF3N2/c10-5-6-2-1-3-7(4-6)8(14-15-8)9(11,12)13/h1-4,14-15H,5H2
InChIKeyQTHOPBAXTVNIQZ-UHFFFAOYSA-N
MW281.08 g/mol
LogP2.40
Rot. Bonds2

About 3-[3-(bromomethyl)phenyl]-3-(trifluoromethyl)diaziridine

3-[3-(bromomethyl)phenyl]-3-(trifluoromethyl)diaziridine (PubChem CID 89382831) has the molecular formula C9H8BrF3N2 and a molecular weight of 281.08 g/mol. Its IUPAC name is 3-[3-(bromomethyl)phenyl]-3-(trifluoromethyl)diaziridine.

Molecular Properties

Compound Name3-[3-(bromomethyl)phenyl]-3-(trifluoromethyl)diaziridine
PubChem CID89382831
Molecular FormulaC9H8BrF3N2
Molecular Weight281.08 g/mol
Exact Mass279.98
IUPAC Name3-[3-(bromomethyl)phenyl]-3-(trifluoromethyl)diaziridine
SMILESFC(F)(F)C1(c2cccc(CBr)c2)NN1
InChIInChI=1S/C9H8BrF3N2/c10-5-6-2-1-3-7(4-6)8(14-15-8)9(11,12)13/h1-4,14-15H,5H2
InChIKeyQTHOPBAXTVNIQZ-UHFFFAOYSA-N
XLogP2.40
TPSA43.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.08
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-[3-(bromomethyl)phenyl]-3-(trifluoromethyl)diaziridine 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 3-[3-(bromomethyl)phenyl]-3-(trifluoromethyl)diaziridine?
The IUPAC name of 3-[3-(bromomethyl)phenyl]-3-(trifluoromethyl)diaziridine (CID 89382831) is 3-[3-(bromomethyl)phenyl]-3-(trifluoromethyl)diaziridine.
What is the SMILES notation for 3-[3-(bromomethyl)phenyl]-3-(trifluoromethyl)diaziridine?
The canonical SMILES for 3-[3-(bromomethyl)phenyl]-3-(trifluoromethyl)diaziridine is FC(F)(F)C1(c2cccc(CBr)c2)NN1.
What is the InChIKey of 3-[3-(bromomethyl)phenyl]-3-(trifluoromethyl)diaziridine?
The InChIKey is QTHOPBAXTVNIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF3N2/c10-5-6-2-1-3-7(4-6)8(14-15-8)9(11,12)13/h1-4,14-15H,5H2.
What are the key properties of 3-[3-(bromomethyl)phenyl]-3-(trifluoromethyl)diaziridine?
3-[3-(bromomethyl)phenyl]-3-(trifluoromethyl)diaziridine has a molecular weight of 281.08 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(bromomethyl)phenyl]-3-(trifluoromethyl)diaziridine is sourced from PubChem (CID 89382831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).