(3-bromo-2-fluorophenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone

C13H13BrFNO2 — CID 106548067

IUPAC(3-bromo-2-fluorophenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
SMILESO=C(c1cccc(Br)c1F)N1CC2CCC(C1)O2
InChIInChI=1S/C13H13BrFNO2/c14-11-3-1-2-10(12(11)15)13(17)16-6-8-4-5-9(7-16)18-8/h1-3,8-9H,4-7H2
InChIKeyVSQJGOMDDHDYAG-UHFFFAOYSA-N
MW314.15 g/mol
LogP2.59
Rot. Bonds1

About (3-bromo-2-fluorophenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone

(3-bromo-2-fluorophenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone (PubChem CID 106548067) has the molecular formula C13H13BrFNO2 and a molecular weight of 314.15 g/mol. Its IUPAC name is (3-bromo-2-fluorophenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone.

Molecular Properties

Compound Name(3-bromo-2-fluorophenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
PubChem CID106548067
Molecular FormulaC13H13BrFNO2
Molecular Weight314.15 g/mol
Exact Mass313.01
IUPAC Name(3-bromo-2-fluorophenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
SMILESO=C(c1cccc(Br)c1F)N1CC2CCC(C1)O2
InChIInChI=1S/C13H13BrFNO2/c14-11-3-1-2-10(12(11)15)13(17)16-6-8-4-5-9(7-16)18-8/h1-3,8-9H,4-7H2
InChIKeyVSQJGOMDDHDYAG-UHFFFAOYSA-N
XLogP2.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.15
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3-bromo-2-methylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 66371650
(3-bromo-2-fluorophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 106544432
(3S)-1-(3-bromo-2-fluorobenzoyl)piperidine-3-carboxylic acid
CID 107949380
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(3-bromo-2-fluorophenyl)methanone
CID 107956331
(2-iodophenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 66371651
(3-bromo-2-fluorophenyl)-[3-(bromomethyl)piperidin-1-yl]methanone
CID 107956609
(3-bromo-2-fluorophenyl)-(4-methylazepan-1-yl)methanone
CID 106544396
(3-bromo-2-fluorophenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 106544565
3-bromo-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid
CID 66372267
(3-bromo-2-fluorophenyl)-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone
CID 106547486
[2-(1-aminoethyl)morpholin-4-yl]-(3-bromo-2-fluorophenyl)methanone
CID 107956289
(2-cyclopropyloxyphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 136542777

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-fluorophenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone?
The IUPAC name of (3-bromo-2-fluorophenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone (CID 106548067) is (3-bromo-2-fluorophenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone.
What is the SMILES notation for (3-bromo-2-fluorophenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone?
The canonical SMILES for (3-bromo-2-fluorophenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone is O=C(c1cccc(Br)c1F)N1CC2CCC(C1)O2.
What is the InChIKey of (3-bromo-2-fluorophenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone?
The InChIKey is VSQJGOMDDHDYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO2/c14-11-3-1-2-10(12(11)15)13(17)16-6-8-4-5-9(7-16)18-8/h1-3,8-9H,4-7H2.
What are the key properties of (3-bromo-2-fluorophenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone?
(3-bromo-2-fluorophenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone has a molecular weight of 314.15 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-fluorophenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone is sourced from PubChem (CID 106548067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).