2-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-2-azabicyclo[2.2.1]heptane

C14H15BrF3N — CID 107081640

IUPAC2-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-2-azabicyclo[2.2.1]heptane
SMILESFC(F)(F)c1cc(N2CC3CCC2C3)ccc1CBr
InChIInChI=1S/C14H15BrF3N/c15-7-10-2-4-12(6-13(10)14(16,17)18)19-8-9-1-3-11(19)5-9/h2,4,6,9,11H,1,3,5,7-8H2
InChIKeyJFRLYSPMVUSEDT-UHFFFAOYSA-N
MW334.18 g/mol
LogP4.59
Rot. Bonds2

About 2-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-2-azabicyclo[2.2.1]heptane

2-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-2-azabicyclo[2.2.1]heptane (PubChem CID 107081640) has the molecular formula C14H15BrF3N and a molecular weight of 334.18 g/mol. Its IUPAC name is 2-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-2-azabicyclo[2.2.1]heptane
PubChem CID107081640
Molecular FormulaC14H15BrF3N
Molecular Weight334.18 g/mol
Exact Mass333.03
IUPAC Name2-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-2-azabicyclo[2.2.1]heptane
SMILESFC(F)(F)c1cc(N2CC3CCC2C3)ccc1CBr
InChIInChI=1S/C14H15BrF3N/c15-7-10-2-4-12(6-13(10)14(16,17)18)19-8-9-1-3-11(19)5-9/h2,4,6,9,11H,1,3,5,7-8H2
InChIKeyJFRLYSPMVUSEDT-UHFFFAOYSA-N
XLogP4.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.18
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-2-azabicyclo[2.2.1]heptane 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 2-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-2-azabicyclo[2.2.1]heptane?
The IUPAC name of 2-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-2-azabicyclo[2.2.1]heptane (CID 107081640) is 2-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for 2-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-2-azabicyclo[2.2.1]heptane is FC(F)(F)c1cc(N2CC3CCC2C3)ccc1CBr.
What is the InChIKey of 2-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-2-azabicyclo[2.2.1]heptane?
The InChIKey is JFRLYSPMVUSEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF3N/c15-7-10-2-4-12(6-13(10)14(16,17)18)19-8-9-1-3-11(19)5-9/h2,4,6,9,11H,1,3,5,7-8H2.
What are the key properties of 2-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-2-azabicyclo[2.2.1]heptane?
2-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-2-azabicyclo[2.2.1]heptane has a molecular weight of 334.18 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 107081640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).