3-[3,5-bis(bromomethyl)phenyl]-3-(trifluoromethyl)diazirine

C10H7Br2F3N2 — CID 11025099

IUPAC3-[3,5-bis(bromomethyl)phenyl]-3-(trifluoromethyl)diazirine
SMILESFC(F)(F)C1(c2cc(CBr)cc(CBr)c2)N=N1
InChIInChI=1S/C10H7Br2F3N2/c11-4-6-1-7(5-12)3-8(2-6)9(16-17-9)10(13,14)15/h1-3H,4-5H2
InChIKeyXYDUVUIUJOPOBT-UHFFFAOYSA-N
MW371.98 g/mol
LogP4.66
Rot. Bonds3

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

3-[3,5-bis(bromomethyl)phenyl]-3-(trifluoromethyl)diazirine (PubChem CID 11025099) has the molecular formula C10H7Br2F3N2 and a molecular weight of 371.98 g/mol. Its IUPAC name is 3-[3,5-bis(bromomethyl)phenyl]-3-(trifluoromethyl)diazirine.

Molecular Properties

Compound Name3-[3,5-bis(bromomethyl)phenyl]-3-(trifluoromethyl)diazirine
PubChem CID11025099
Molecular FormulaC10H7Br2F3N2
Molecular Weight371.98 g/mol
Exact Mass369.89
IUPAC Name3-[3,5-bis(bromomethyl)phenyl]-3-(trifluoromethyl)diazirine
SMILESFC(F)(F)C1(c2cc(CBr)cc(CBr)c2)N=N1
InChIInChI=1S/C10H7Br2F3N2/c11-4-6-1-7(5-12)3-8(2-6)9(16-17-9)10(13,14)15/h1-3H,4-5H2
InChIKeyXYDUVUIUJOPOBT-UHFFFAOYSA-N
XLogP4.66
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.98
LogP ≤ 54.66
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-[3,5-bis(bromomethyl)phenyl]-3-(trifluoromethyl)diazirine?
The IUPAC name of 3-[3,5-bis(bromomethyl)phenyl]-3-(trifluoromethyl)diazirine (CID 11025099) is 3-[3,5-bis(bromomethyl)phenyl]-3-(trifluoromethyl)diazirine.
What is the SMILES notation for 3-[3,5-bis(bromomethyl)phenyl]-3-(trifluoromethyl)diazirine?
The canonical SMILES for 3-[3,5-bis(bromomethyl)phenyl]-3-(trifluoromethyl)diazirine is FC(F)(F)C1(c2cc(CBr)cc(CBr)c2)N=N1.
What is the InChIKey of 3-[3,5-bis(bromomethyl)phenyl]-3-(trifluoromethyl)diazirine?
The InChIKey is XYDUVUIUJOPOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Br2F3N2/c11-4-6-1-7(5-12)3-8(2-6)9(16-17-9)10(13,14)15/h1-3H,4-5H2.
What are the key properties of 3-[3,5-bis(bromomethyl)phenyl]-3-(trifluoromethyl)diazirine?
3-[3,5-bis(bromomethyl)phenyl]-3-(trifluoromethyl)diazirine has a molecular weight of 371.98 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(bromomethyl)phenyl]-3-(trifluoromethyl)diazirine is sourced from PubChem (CID 11025099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).