3-[3-bromo-5-(bromomethyl)phenyl]-3-(trifluoromethyl)diazirine

C9H5Br2F3N2 — CID 58918881

IUPAC3-[3-bromo-5-(bromomethyl)phenyl]-3-(trifluoromethyl)diazirine
SMILESFC(F)(F)C1(c2cc(Br)cc(CBr)c2)N=N1
InChIInChI=1S/C9H5Br2F3N2/c10-4-5-1-6(3-7(11)2-5)8(15-16-8)9(12,13)14/h1-3H,4H2
InChIKeyDGNZMPPFVBVQKY-UHFFFAOYSA-N
MW357.96 g/mol
LogP4.52
Rot. Bonds2

About 3-[3-bromo-5-(bromomethyl)phenyl]-3-(trifluoromethyl)diazirine

3-[3-bromo-5-(bromomethyl)phenyl]-3-(trifluoromethyl)diazirine (PubChem CID 58918881) has the molecular formula C9H5Br2F3N2 and a molecular weight of 357.96 g/mol. Its IUPAC name is 3-[3-bromo-5-(bromomethyl)phenyl]-3-(trifluoromethyl)diazirine.

Molecular Properties

Compound Name3-[3-bromo-5-(bromomethyl)phenyl]-3-(trifluoromethyl)diazirine
PubChem CID58918881
Molecular FormulaC9H5Br2F3N2
Molecular Weight357.96 g/mol
Exact Mass355.88
IUPAC Name3-[3-bromo-5-(bromomethyl)phenyl]-3-(trifluoromethyl)diazirine
SMILESFC(F)(F)C1(c2cc(Br)cc(CBr)c2)N=N1
InChIInChI=1S/C9H5Br2F3N2/c10-4-5-1-6(3-7(11)2-5)8(15-16-8)9(12,13)14/h1-3H,4H2
InChIKeyDGNZMPPFVBVQKY-UHFFFAOYSA-N
XLogP4.52
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.96
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-5-(bromomethyl)phenyl]-3-(trifluoromethyl)diazirine?
The IUPAC name of 3-[3-bromo-5-(bromomethyl)phenyl]-3-(trifluoromethyl)diazirine (CID 58918881) is 3-[3-bromo-5-(bromomethyl)phenyl]-3-(trifluoromethyl)diazirine.
What is the SMILES notation for 3-[3-bromo-5-(bromomethyl)phenyl]-3-(trifluoromethyl)diazirine?
The canonical SMILES for 3-[3-bromo-5-(bromomethyl)phenyl]-3-(trifluoromethyl)diazirine is FC(F)(F)C1(c2cc(Br)cc(CBr)c2)N=N1.
What is the InChIKey of 3-[3-bromo-5-(bromomethyl)phenyl]-3-(trifluoromethyl)diazirine?
The InChIKey is DGNZMPPFVBVQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Br2F3N2/c10-4-5-1-6(3-7(11)2-5)8(15-16-8)9(12,13)14/h1-3H,4H2.
What are the key properties of 3-[3-bromo-5-(bromomethyl)phenyl]-3-(trifluoromethyl)diazirine?
3-[3-bromo-5-(bromomethyl)phenyl]-3-(trifluoromethyl)diazirine has a molecular weight of 357.96 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-5-(bromomethyl)phenyl]-3-(trifluoromethyl)diazirine is sourced from PubChem (CID 58918881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).