7-(4-bromophenyl)-3-methylsulfonyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane

C14H16BrF3N2O2S — CID 71759783

IUPAC7-(4-bromophenyl)-3-methylsulfonyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane
SMILESCS(=O)(=O)N1CC2C(c3ccc(Br)cc3)C(C1)N2CC(F)(F)F
InChIInChI=1S/C14H16BrF3N2O2S/c1-23(21,22)19-6-11-13(9-2-4-10(15)5-3-9)12(7-19)20(11)8-14(16,17)18/h2-5,11-13H,6-8H2,1H3
InChIKeyYILSEUTWDHARNC-UHFFFAOYSA-N
MW413.26 g/mol
LogP2.42
Rot. Bonds3

About 7-(4-bromophenyl)-3-methylsulfonyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane

7-(4-bromophenyl)-3-methylsulfonyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 71759783) has the molecular formula C14H16BrF3N2O2S and a molecular weight of 413.26 g/mol. Its IUPAC name is 7-(4-bromophenyl)-3-methylsulfonyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name7-(4-bromophenyl)-3-methylsulfonyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane
PubChem CID71759783
Molecular FormulaC14H16BrF3N2O2S
Molecular Weight413.26 g/mol
Exact Mass412.01
IUPAC Name7-(4-bromophenyl)-3-methylsulfonyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane
SMILESCS(=O)(=O)N1CC2C(c3ccc(Br)cc3)C(C1)N2CC(F)(F)F
InChIInChI=1S/C14H16BrF3N2O2S/c1-23(21,22)19-6-11-13(9-2-4-10(15)5-3-9)12(7-19)20(11)8-14(16,17)18/h2-5,11-13H,6-8H2,1H3
InChIKeyYILSEUTWDHARNC-UHFFFAOYSA-N
XLogP2.42
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.26
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-(4-bromophenyl)-3-methylsulfonyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]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 7-(4-bromophenyl)-3-methylsulfonyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 7-(4-bromophenyl)-3-methylsulfonyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane (CID 71759783) is 7-(4-bromophenyl)-3-methylsulfonyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 7-(4-bromophenyl)-3-methylsulfonyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 7-(4-bromophenyl)-3-methylsulfonyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane is CS(=O)(=O)N1CC2C(c3ccc(Br)cc3)C(C1)N2CC(F)(F)F.
What is the InChIKey of 7-(4-bromophenyl)-3-methylsulfonyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is YILSEUTWDHARNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF3N2O2S/c1-23(21,22)19-6-11-13(9-2-4-10(15)5-3-9)12(7-19)20(11)8-14(16,17)18/h2-5,11-13H,6-8H2,1H3.
What are the key properties of 7-(4-bromophenyl)-3-methylsulfonyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane?
7-(4-bromophenyl)-3-methylsulfonyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 413.26 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromophenyl)-3-methylsulfonyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 71759783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).