8-[4-bromo-2-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]octan-3-one

C14H13BrF3NO2 — CID 103193617

IUPAC8-[4-bromo-2-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]octan-3-one
SMILESO=C1CC2CCC(C1)N2c1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C14H13BrF3NO2/c15-8-1-4-12(13(5-8)21-14(16,17)18)19-9-2-3-10(19)7-11(20)6-9/h1,4-5,9-10H,2-3,6-7H2
InChIKeyAUIRBKIWCNSDQN-UHFFFAOYSA-N
MW364.16 g/mol
LogP4.05
Rot. Bonds2

About 8-[4-bromo-2-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]octan-3-one

8-[4-bromo-2-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 103193617) has the molecular formula C14H13BrF3NO2 and a molecular weight of 364.16 g/mol. Its IUPAC name is 8-[4-bromo-2-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name8-[4-bromo-2-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]octan-3-one
PubChem CID103193617
Molecular FormulaC14H13BrF3NO2
Molecular Weight364.16 g/mol
Exact Mass363.01
IUPAC Name8-[4-bromo-2-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]octan-3-one
SMILESO=C1CC2CCC(C1)N2c1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C14H13BrF3NO2/c15-8-1-4-12(13(5-8)21-14(16,17)18)19-9-2-3-10(19)7-11(20)6-9/h1,4-5,9-10H,2-3,6-7H2
InChIKeyAUIRBKIWCNSDQN-UHFFFAOYSA-N
XLogP4.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.16
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-bromo-2-(trifluoromethoxy)phenyl]-2,5-dimethylpyrrole
CID 103193574
S-[1-[4-bromo-2-(trifluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706730
8-(6-bromonaphthalen-2-yl)-8-azabicyclo[3.2.1]octan-3-one
CID 81267160
8-[2-chloro-5-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-one
CID 62740470
1-[4-bromo-2-(trifluoromethoxy)phenyl]-2-propan-2-ylpiperazine
CID 103193692
8-(2-chloro-4-iodophenyl)-8-azabicyclo[3.2.1]octan-3-one
CID 107608009
3-[4-bromo-2-(trifluoromethoxy)anilino]pyrrolidine-2,5-dione
CID 103193075
1-[4-bromo-2-(trifluoromethoxy)phenyl]piperidin-2-imine
CID 103193483
[1-[5-bromo-2-(trifluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676914
4-bromo-1-methyl-2-(trifluoromethoxy)benzene;ethane
CID 143646711
2-[5-bromo-2-(trifluoromethoxy)phenyl]isoindole-1,3-dione
CID 168519858
4-bromo-2-(trifluoromethoxy)benzoic acid
CID 16665572

Frequently Asked Questions

What is the IUPAC name of 8-[4-bromo-2-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of 8-[4-bromo-2-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]octan-3-one (CID 103193617) is 8-[4-bromo-2-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for 8-[4-bromo-2-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for 8-[4-bromo-2-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]octan-3-one is O=C1CC2CCC(C1)N2c1ccc(Br)cc1OC(F)(F)F.
What is the InChIKey of 8-[4-bromo-2-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is AUIRBKIWCNSDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF3NO2/c15-8-1-4-12(13(5-8)21-14(16,17)18)19-9-2-3-10(19)7-11(20)6-9/h1,4-5,9-10H,2-3,6-7H2.
What are the key properties of 8-[4-bromo-2-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]octan-3-one?
8-[4-bromo-2-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 364.16 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-bromo-2-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 103193617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).