(1S,5R)-7-(4-bromophenyl)-6-methylsulfonyl-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane

C14H16BrF3N2O2S — CID 71759331

IUPAC(1S,5R)-7-(4-bromophenyl)-6-methylsulfonyl-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane
SMILESCS(=O)(=O)N1[C@@H]2CN(CC(F)(F)F)C[C@H]1C2c1ccc(Br)cc1
InChIInChI=1S/C14H16BrF3N2O2S/c1-23(21,22)20-11-6-19(8-14(16,17)18)7-12(20)13(11)9-2-4-10(15)5-3-9/h2-5,11-13H,6-8H2,1H3/t11-,12+,13?
InChIKeyLWAKUSLQQFCJQL-FUNVUKJBSA-N
MW413.26 g/mol
LogP2.42
Rot. Bonds3

About (1S,5R)-7-(4-bromophenyl)-6-methylsulfonyl-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane

(1S,5R)-7-(4-bromophenyl)-6-methylsulfonyl-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 71759331) has the molecular formula C14H16BrF3N2O2S and a molecular weight of 413.26 g/mol. Its IUPAC name is (1S,5R)-7-(4-bromophenyl)-6-methylsulfonyl-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name(1S,5R)-7-(4-bromophenyl)-6-methylsulfonyl-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane
PubChem CID71759331
Molecular FormulaC14H16BrF3N2O2S
Molecular Weight413.26 g/mol
Exact Mass412.01
IUPAC Name(1S,5R)-7-(4-bromophenyl)-6-methylsulfonyl-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane
SMILESCS(=O)(=O)N1[C@@H]2CN(CC(F)(F)F)C[C@H]1C2c1ccc(Br)cc1
InChIInChI=1S/C14H16BrF3N2O2S/c1-23(21,22)20-11-6-19(8-14(16,17)18)7-12(20)13(11)9-2-4-10(15)5-3-9/h2-5,11-13H,6-8H2,1H3/t11-,12+,13?
InChIKeyLWAKUSLQQFCJQL-FUNVUKJBSA-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 (1S,5R)-7-(4-bromophenyl)-6-methylsulfonyl-3-(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 (1S,5R)-7-(4-bromophenyl)-6-methylsulfonyl-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of (1S,5R)-7-(4-bromophenyl)-6-methylsulfonyl-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane (CID 71759331) is (1S,5R)-7-(4-bromophenyl)-6-methylsulfonyl-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for (1S,5R)-7-(4-bromophenyl)-6-methylsulfonyl-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for (1S,5R)-7-(4-bromophenyl)-6-methylsulfonyl-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane is CS(=O)(=O)N1[C@@H]2CN(CC(F)(F)F)C[C@H]1C2c1ccc(Br)cc1.
What is the InChIKey of (1S,5R)-7-(4-bromophenyl)-6-methylsulfonyl-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is LWAKUSLQQFCJQL-FUNVUKJBSA-N. The full InChI is InChI=1S/C14H16BrF3N2O2S/c1-23(21,22)20-11-6-19(8-14(16,17)18)7-12(20)13(11)9-2-4-10(15)5-3-9/h2-5,11-13H,6-8H2,1H3/t11-,12+,13?.
What are the key properties of (1S,5R)-7-(4-bromophenyl)-6-methylsulfonyl-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane?
(1S,5R)-7-(4-bromophenyl)-6-methylsulfonyl-3-(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 (1S,5R)-7-(4-bromophenyl)-6-methylsulfonyl-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 71759331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).