3-[(2-bromo-4-fluorophenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane

C13H15BrFNO — CID 66371349

IUPAC3-[(2-bromo-4-fluorophenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane
SMILESFc1ccc(CN2CC3CCC(C2)O3)c(Br)c1
InChIInChI=1S/C13H15BrFNO/c14-13-5-10(15)2-1-9(13)6-16-7-11-3-4-12(8-16)17-11/h1-2,5,11-12H,3-4,6-8H2
InChIKeyFFAIGHUGOFEYRE-UHFFFAOYSA-N
MW300.17 g/mol
LogP2.95
Rot. Bonds2

About 3-[(2-bromo-4-fluorophenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane

3-[(2-bromo-4-fluorophenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane (PubChem CID 66371349) has the molecular formula C13H15BrFNO and a molecular weight of 300.17 g/mol. Its IUPAC name is 3-[(2-bromo-4-fluorophenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[(2-bromo-4-fluorophenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane
PubChem CID66371349
Molecular FormulaC13H15BrFNO
Molecular Weight300.17 g/mol
Exact Mass299.03
IUPAC Name3-[(2-bromo-4-fluorophenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane
SMILESFc1ccc(CN2CC3CCC(C2)O3)c(Br)c1
InChIInChI=1S/C13H15BrFNO/c14-13-5-10(15)2-1-9(13)6-16-7-11-3-4-12(8-16)17-11/h1-2,5,11-12H,3-4,6-8H2
InChIKeyFFAIGHUGOFEYRE-UHFFFAOYSA-N
XLogP2.95
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.17
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[4-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)phenyl]methanamine
CID 66393414
5-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzoic acid
CID 66369866
1-[(2-bromo-4-fluorophenyl)methyl]pyrrolidine
CID 60711879
methyl 3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzoate
CID 102767879
1-[(2-bromo-4-fluorophenyl)methyl]-3-(chloromethyl)pyrrolidine
CID 63388702
1-[(2-bromo-4-fluorophenyl)methyl]-N,N-dimethylpyrrolidin-3-amine
CID 63165132
1-[(2-bromo-4-fluorophenyl)methyl]azepane
CID 60711853
1-[(2-bromo-4-fluorophenyl)methyl]-4-propan-2-ylpiperidine
CID 103501620
1-[(2-bromo-4-fluorophenyl)methyl]-3-phenylpyrrolidine
CID 63458175
1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpiperidin-3-ol
CID 103898107
3-[(2-bromo-4-fluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927360
(3S,4S)-1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 114086257

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-fluorophenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane?
The IUPAC name of 3-[(2-bromo-4-fluorophenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane (CID 66371349) is 3-[(2-bromo-4-fluorophenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[(2-bromo-4-fluorophenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-[(2-bromo-4-fluorophenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane is Fc1ccc(CN2CC3CCC(C2)O3)c(Br)c1.
What is the InChIKey of 3-[(2-bromo-4-fluorophenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane?
The InChIKey is FFAIGHUGOFEYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO/c14-13-5-10(15)2-1-9(13)6-16-7-11-3-4-12(8-16)17-11/h1-2,5,11-12H,3-4,6-8H2.
What are the key properties of 3-[(2-bromo-4-fluorophenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane?
3-[(2-bromo-4-fluorophenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane has a molecular weight of 300.17 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-fluorophenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 66371349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).