2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3-bromo-2,6-difluorophenyl)ethanone

C15H16BrF2NO — CID 106944089

IUPAC2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3-bromo-2,6-difluorophenyl)ethanone
SMILESO=C(CC1CC2CCC(C1)N2)c1c(F)ccc(Br)c1F
InChIInChI=1S/C15H16BrF2NO/c16-11-3-4-12(17)14(15(11)18)13(20)7-8-5-9-1-2-10(6-8)19-9/h3-4,8-10,19H,1-2,5-7H2
InChIKeyIFSMEHHICAOONT-UHFFFAOYSA-N
MW344.20 g/mol
LogP3.83
Rot. Bonds3

About 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3-bromo-2,6-difluorophenyl)ethanone

2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3-bromo-2,6-difluorophenyl)ethanone (PubChem CID 106944089) has the molecular formula C15H16BrF2NO and a molecular weight of 344.20 g/mol. Its IUPAC name is 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3-bromo-2,6-difluorophenyl)ethanone.

Molecular Properties

Compound Name2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3-bromo-2,6-difluorophenyl)ethanone
PubChem CID106944089
Molecular FormulaC15H16BrF2NO
Molecular Weight344.20 g/mol
Exact Mass343.04
IUPAC Name2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3-bromo-2,6-difluorophenyl)ethanone
SMILESO=C(CC1CC2CCC(C1)N2)c1c(F)ccc(Br)c1F
InChIInChI=1S/C15H16BrF2NO/c16-11-3-4-12(17)14(15(11)18)13(20)7-8-5-9-1-2-10(6-8)19-9/h3-4,8-10,19H,1-2,5-7H2
InChIKeyIFSMEHHICAOONT-UHFFFAOYSA-N
XLogP3.83
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.20
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-2,6-difluorophenyl)-2-(1,3-dioxolan-2-yl)ethanone
CID 106944374
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-fluorophenyl)ethanone
CID 116588289
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(5-bromo-2-fluorophenyl)acetamide
CID 79607339
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-bromothiophen-3-yl)ethanone
CID 116588402
azetidin-3-yl-(3-bromo-2,6-difluorophenyl)methanone
CID 106944077
1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(2,3-difluorophenyl)propan-2-one
CID 116588445
1-(3-bromo-2,6-difluorophenyl)-3,3,3-trifluoropropan-1-one
CID 106941670
3-bromo-2,6-difluorobenzoyl chloride
CID 51000132
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(2-bromo-4-chlorophenyl)acetamide
CID 81264370
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(2,5-dibromophenyl)acetamide
CID 79606861
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[1-(3-bromo-4-fluorophenyl)propan-2-yl]acetamide
CID 119814233
2-cycloheptyl-1-(2,6-difluoro-3-methylphenyl)ethanone
CID 115794245

Frequently Asked Questions

What is the IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3-bromo-2,6-difluorophenyl)ethanone?
The IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3-bromo-2,6-difluorophenyl)ethanone (CID 106944089) is 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3-bromo-2,6-difluorophenyl)ethanone.
What is the SMILES notation for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3-bromo-2,6-difluorophenyl)ethanone?
The canonical SMILES for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3-bromo-2,6-difluorophenyl)ethanone is O=C(CC1CC2CCC(C1)N2)c1c(F)ccc(Br)c1F.
What is the InChIKey of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3-bromo-2,6-difluorophenyl)ethanone?
The InChIKey is IFSMEHHICAOONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrF2NO/c16-11-3-4-12(17)14(15(11)18)13(20)7-8-5-9-1-2-10(6-8)19-9/h3-4,8-10,19H,1-2,5-7H2.
What are the key properties of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3-bromo-2,6-difluorophenyl)ethanone?
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3-bromo-2,6-difluorophenyl)ethanone has a molecular weight of 344.20 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3-bromo-2,6-difluorophenyl)ethanone is sourced from PubChem (CID 106944089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).