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

C15H15BrF6N2 — CID 71758893

IUPAC7-(4-bromophenyl)-3,6-bis(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane
SMILESFC(F)(F)CN1CC2C(c3ccc(Br)cc3)C(C1)N2CC(F)(F)F
InChIInChI=1S/C15H15BrF6N2/c16-10-3-1-9(2-4-10)13-11-5-23(7-14(17,18)19)6-12(13)24(11)8-15(20,21)22/h1-4,11-13H,5-8H2
InChIKeyRFJGDFNFIPRZGO-UHFFFAOYSA-N
MW417.19 g/mol
LogP4.03
Rot. Bonds3

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

7-(4-bromophenyl)-3,6-bis(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 71758893) has the molecular formula C15H15BrF6N2 and a molecular weight of 417.19 g/mol. Its IUPAC name is 7-(4-bromophenyl)-3,6-bis(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name7-(4-bromophenyl)-3,6-bis(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane
PubChem CID71758893
Molecular FormulaC15H15BrF6N2
Molecular Weight417.19 g/mol
Exact Mass416.03
IUPAC Name7-(4-bromophenyl)-3,6-bis(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane
SMILESFC(F)(F)CN1CC2C(c3ccc(Br)cc3)C(C1)N2CC(F)(F)F
InChIInChI=1S/C15H15BrF6N2/c16-10-3-1-9(2-4-10)13-11-5-23(7-14(17,18)19)6-12(13)24(11)8-15(20,21)22/h1-4,11-13H,5-8H2
InChIKeyRFJGDFNFIPRZGO-UHFFFAOYSA-N
XLogP4.03
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.19
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-(4-bromophenyl)-3,6-bis(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 7-(4-bromophenyl)-3,6-bis(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane (CID 71758893) is 7-(4-bromophenyl)-3,6-bis(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 7-(4-bromophenyl)-3,6-bis(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 7-(4-bromophenyl)-3,6-bis(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane is FC(F)(F)CN1CC2C(c3ccc(Br)cc3)C(C1)N2CC(F)(F)F.
What is the InChIKey of 7-(4-bromophenyl)-3,6-bis(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is RFJGDFNFIPRZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrF6N2/c16-10-3-1-9(2-4-10)13-11-5-23(7-14(17,18)19)6-12(13)24(11)8-15(20,21)22/h1-4,11-13H,5-8H2.
What are the key properties of 7-(4-bromophenyl)-3,6-bis(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane?
7-(4-bromophenyl)-3,6-bis(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 417.19 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromophenyl)-3,6-bis(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 71758893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).