3-bromo-3-[4-(trifluoromethyl)phenyl]diazirine

C8H4BrF3N2 — CID 11680543

IUPAC3-bromo-3-[4-(trifluoromethyl)phenyl]diazirine
SMILESFC(F)(F)c1ccc(C2(Br)N=N2)cc1
InChIInChI=1S/C8H4BrF3N2/c9-7(13-14-7)5-1-3-6(4-2-5)8(10,11)12/h1-4H
InChIKeyOWUXQKYUGTZWKE-UHFFFAOYSA-N
MW265.03 g/mol
LogP3.68
Rot. Bonds1

About 3-bromo-3-[4-(trifluoromethyl)phenyl]diazirine

3-bromo-3-[4-(trifluoromethyl)phenyl]diazirine (PubChem CID 11680543) has the molecular formula C8H4BrF3N2 and a molecular weight of 265.03 g/mol. Its IUPAC name is 3-bromo-3-[4-(trifluoromethyl)phenyl]diazirine.

Molecular Properties

Compound Name3-bromo-3-[4-(trifluoromethyl)phenyl]diazirine
PubChem CID11680543
Molecular FormulaC8H4BrF3N2
Molecular Weight265.03 g/mol
Exact Mass263.95
IUPAC Name3-bromo-3-[4-(trifluoromethyl)phenyl]diazirine
SMILESFC(F)(F)c1ccc(C2(Br)N=N2)cc1
InChIInChI=1S/C8H4BrF3N2/c9-7(13-14-7)5-1-3-6(4-2-5)8(10,11)12/h1-4H
InChIKeyOWUXQKYUGTZWKE-UHFFFAOYSA-N
XLogP3.68
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.03
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-3-[4-(trifluoromethyl)phenyl]diazirine?
The IUPAC name of 3-bromo-3-[4-(trifluoromethyl)phenyl]diazirine (CID 11680543) is 3-bromo-3-[4-(trifluoromethyl)phenyl]diazirine.
What is the SMILES notation for 3-bromo-3-[4-(trifluoromethyl)phenyl]diazirine?
The canonical SMILES for 3-bromo-3-[4-(trifluoromethyl)phenyl]diazirine is FC(F)(F)c1ccc(C2(Br)N=N2)cc1.
What is the InChIKey of 3-bromo-3-[4-(trifluoromethyl)phenyl]diazirine?
The InChIKey is OWUXQKYUGTZWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF3N2/c9-7(13-14-7)5-1-3-6(4-2-5)8(10,11)12/h1-4H.
What are the key properties of 3-bromo-3-[4-(trifluoromethyl)phenyl]diazirine?
3-bromo-3-[4-(trifluoromethyl)phenyl]diazirine has a molecular weight of 265.03 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-3-[4-(trifluoromethyl)phenyl]diazirine is sourced from PubChem (CID 11680543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).