tert-butyl 3-[2-bromo-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate

C19H23BrF3NO3 — CID 90399238

IUPACtert-butyl 3-[2-bromo-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(Oc1ccc(C(F)(F)F)cc1Br)C2
InChIInChI=1S/C19H23BrF3NO3/c1-18(2,3)27-17(25)24-12-5-6-13(24)10-14(9-12)26-16-7-4-11(8-15(16)20)19(21,22)23/h4,7-8,12-14H,5-6,9-10H2,1-3H3
InChIKeyFUPIABIUVCKNJP-UHFFFAOYSA-N
MW450.30 g/mol
LogP5.78
Rot. Bonds2

About tert-butyl 3-[2-bromo-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[2-bromo-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 90399238) has the molecular formula C19H23BrF3NO3 and a molecular weight of 450.30 g/mol. Its IUPAC name is tert-butyl 3-[2-bromo-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-bromo-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID90399238
Molecular FormulaC19H23BrF3NO3
Molecular Weight450.30 g/mol
Exact Mass449.08
IUPAC Nametert-butyl 3-[2-bromo-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(Oc1ccc(C(F)(F)F)cc1Br)C2
InChIInChI=1S/C19H23BrF3NO3/c1-18(2,3)27-17(25)24-12-5-6-13(24)10-14(9-12)26-16-7-4-11(8-15(16)20)19(21,22)23/h4,7-8,12-14H,5-6,9-10H2,1-3H3
InChIKeyFUPIABIUVCKNJP-UHFFFAOYSA-N
XLogP5.78
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.30
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-bromo-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[2-bromo-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 90399238) is tert-butyl 3-[2-bromo-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-bromo-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[2-bromo-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(Oc1ccc(C(F)(F)F)cc1Br)C2.
What is the InChIKey of tert-butyl 3-[2-bromo-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is FUPIABIUVCKNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrF3NO3/c1-18(2,3)27-17(25)24-12-5-6-13(24)10-14(9-12)26-16-7-4-11(8-15(16)20)19(21,22)23/h4,7-8,12-14H,5-6,9-10H2,1-3H3.
What are the key properties of tert-butyl 3-[2-bromo-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[2-bromo-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 450.30 g/mol, XLogP of 5.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-bromo-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 90399238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).