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

C14H16BrF3N2 — CID 71759615

IUPAC7-(4-bromophenyl)-6-methyl-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane
SMILESCN1C2CN(CC(F)(F)F)CC1C2c1ccc(Br)cc1
InChIInChI=1S/C14H16BrF3N2/c1-19-11-6-20(8-14(16,17)18)7-12(19)13(11)9-2-4-10(15)5-3-9/h2-5,11-13H,6-8H2,1H3
InChIKeyXCONWXNYEOPXQA-UHFFFAOYSA-N
MW349.19 g/mol
LogP3.09
Rot. Bonds2

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

7-(4-bromophenyl)-6-methyl-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 71759615) has the molecular formula C14H16BrF3N2 and a molecular weight of 349.19 g/mol. Its IUPAC name is 7-(4-bromophenyl)-6-methyl-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name7-(4-bromophenyl)-6-methyl-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane
PubChem CID71759615
Molecular FormulaC14H16BrF3N2
Molecular Weight349.19 g/mol
Exact Mass348.04
IUPAC Name7-(4-bromophenyl)-6-methyl-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane
SMILESCN1C2CN(CC(F)(F)F)CC1C2c1ccc(Br)cc1
InChIInChI=1S/C14H16BrF3N2/c1-19-11-6-20(8-14(16,17)18)7-12(19)13(11)9-2-4-10(15)5-3-9/h2-5,11-13H,6-8H2,1H3
InChIKeyXCONWXNYEOPXQA-UHFFFAOYSA-N
XLogP3.09
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.19
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-(4-bromophenyl)-6-methyl-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 7-(4-bromophenyl)-6-methyl-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane (CID 71759615) is 7-(4-bromophenyl)-6-methyl-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 7-(4-bromophenyl)-6-methyl-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 7-(4-bromophenyl)-6-methyl-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane is CN1C2CN(CC(F)(F)F)CC1C2c1ccc(Br)cc1.
What is the InChIKey of 7-(4-bromophenyl)-6-methyl-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is XCONWXNYEOPXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF3N2/c1-19-11-6-20(8-14(16,17)18)7-12(19)13(11)9-2-4-10(15)5-3-9/h2-5,11-13H,6-8H2,1H3.
What are the key properties of 7-(4-bromophenyl)-6-methyl-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane?
7-(4-bromophenyl)-6-methyl-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 349.19 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromophenyl)-6-methyl-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 71759615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).