(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-[4-(difluoromethoxy)phenyl]methanone

C15H16BrF2NO2 — CID 80670377

IUPAC(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-[4-(difluoromethoxy)phenyl]methanone
SMILESO=C(c1ccc(OC(F)F)cc1)N1C2CCC1CC(Br)C2
InChIInChI=1S/C15H16BrF2NO2/c16-10-7-11-3-4-12(8-10)19(11)14(20)9-1-5-13(6-2-9)21-15(17)18/h1-2,5-6,10-12,15H,3-4,7-8H2
InChIKeyQVHFNGUEIWQZPL-UHFFFAOYSA-N
MW360.20 g/mol
LogP3.82
Rot. Bonds3

About (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-[4-(difluoromethoxy)phenyl]methanone

(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-[4-(difluoromethoxy)phenyl]methanone (PubChem CID 80670377) has the molecular formula C15H16BrF2NO2 and a molecular weight of 360.20 g/mol. Its IUPAC name is (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-[4-(difluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-[4-(difluoromethoxy)phenyl]methanone
PubChem CID80670377
Molecular FormulaC15H16BrF2NO2
Molecular Weight360.20 g/mol
Exact Mass359.03
IUPAC Name(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-[4-(difluoromethoxy)phenyl]methanone
SMILESO=C(c1ccc(OC(F)F)cc1)N1C2CCC1CC(Br)C2
InChIInChI=1S/C15H16BrF2NO2/c16-10-7-11-3-4-12(8-10)19(11)14(20)9-1-5-13(6-2-9)21-15(17)18/h1-2,5-6,10-12,15H,3-4,7-8H2
InChIKeyQVHFNGUEIWQZPL-UHFFFAOYSA-N
XLogP3.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.20
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-[4-(difluoromethoxy)phenyl]methanone?
The IUPAC name of (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-[4-(difluoromethoxy)phenyl]methanone (CID 80670377) is (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-[4-(difluoromethoxy)phenyl]methanone.
What is the SMILES notation for (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-[4-(difluoromethoxy)phenyl]methanone?
The canonical SMILES for (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-[4-(difluoromethoxy)phenyl]methanone is O=C(c1ccc(OC(F)F)cc1)N1C2CCC1CC(Br)C2.
What is the InChIKey of (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-[4-(difluoromethoxy)phenyl]methanone?
The InChIKey is QVHFNGUEIWQZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrF2NO2/c16-10-7-11-3-4-12(8-10)19(11)14(20)9-1-5-13(6-2-9)21-15(17)18/h1-2,5-6,10-12,15H,3-4,7-8H2.
What are the key properties of (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-[4-(difluoromethoxy)phenyl]methanone?
(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-[4-(difluoromethoxy)phenyl]methanone has a molecular weight of 360.20 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-[4-(difluoromethoxy)phenyl]methanone is sourced from PubChem (CID 80670377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).