3-[4-(bromomethyl)phenyl]-3-(2,2,2-trifluoroethyl)diazirine

C10H8BrF3N2 — CID 175156153

IUPAC3-[4-(bromomethyl)phenyl]-3-(2,2,2-trifluoroethyl)diazirine
SMILESFC(F)(F)CC1(c2ccc(CBr)cc2)N=N1
InChIInChI=1S/C10H8BrF3N2/c11-5-7-1-3-8(4-2-7)9(15-16-9)6-10(12,13)14/h1-4H,5-6H2
InChIKeyUJXYXDQBNMEPCC-UHFFFAOYSA-N
MW293.09 g/mol
LogP4.15
Rot. Bonds3

About 3-[4-(bromomethyl)phenyl]-3-(2,2,2-trifluoroethyl)diazirine

3-[4-(bromomethyl)phenyl]-3-(2,2,2-trifluoroethyl)diazirine (PubChem CID 175156153) has the molecular formula C10H8BrF3N2 and a molecular weight of 293.09 g/mol. Its IUPAC name is 3-[4-(bromomethyl)phenyl]-3-(2,2,2-trifluoroethyl)diazirine.

Molecular Properties

Compound Name3-[4-(bromomethyl)phenyl]-3-(2,2,2-trifluoroethyl)diazirine
PubChem CID175156153
Molecular FormulaC10H8BrF3N2
Molecular Weight293.09 g/mol
Exact Mass291.98
IUPAC Name3-[4-(bromomethyl)phenyl]-3-(2,2,2-trifluoroethyl)diazirine
SMILESFC(F)(F)CC1(c2ccc(CBr)cc2)N=N1
InChIInChI=1S/C10H8BrF3N2/c11-5-7-1-3-8(4-2-7)9(15-16-9)6-10(12,13)14/h1-4H,5-6H2
InChIKeyUJXYXDQBNMEPCC-UHFFFAOYSA-N
XLogP4.15
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.09
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[4-(bromomethyl)phenyl]-3-(2,2,2-trifluoroethyl)diazirine 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-[4-(bromomethyl)phenyl]-3-(2,2,2-trifluoroethyl)diazirine?
The IUPAC name of 3-[4-(bromomethyl)phenyl]-3-(2,2,2-trifluoroethyl)diazirine (CID 175156153) is 3-[4-(bromomethyl)phenyl]-3-(2,2,2-trifluoroethyl)diazirine.
What is the SMILES notation for 3-[4-(bromomethyl)phenyl]-3-(2,2,2-trifluoroethyl)diazirine?
The canonical SMILES for 3-[4-(bromomethyl)phenyl]-3-(2,2,2-trifluoroethyl)diazirine is FC(F)(F)CC1(c2ccc(CBr)cc2)N=N1.
What is the InChIKey of 3-[4-(bromomethyl)phenyl]-3-(2,2,2-trifluoroethyl)diazirine?
The InChIKey is UJXYXDQBNMEPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3N2/c11-5-7-1-3-8(4-2-7)9(15-16-9)6-10(12,13)14/h1-4H,5-6H2.
What are the key properties of 3-[4-(bromomethyl)phenyl]-3-(2,2,2-trifluoroethyl)diazirine?
3-[4-(bromomethyl)phenyl]-3-(2,2,2-trifluoroethyl)diazirine has a molecular weight of 293.09 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(bromomethyl)phenyl]-3-(2,2,2-trifluoroethyl)diazirine is sourced from PubChem (CID 175156153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).