2-(4-bromo-2-fluorophenyl)-2-fluoro-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propan-1-one

C19H24BrF2NO — CID 24878463

IUPAC2-(4-bromo-2-fluorophenyl)-2-fluoro-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propan-1-one
SMILESCC1(C)CC2CC(C)(CN2C(=O)C(C)(F)c2ccc(Br)cc2F)C1
InChIInChI=1S/C19H24BrF2NO/c1-17(2)8-13-9-18(3,10-17)11-23(13)16(24)19(4,22)14-6-5-12(20)7-15(14)21/h5-7,13H,8-11H2,1-4H3
InChIKeyLOABNIZSIAAMRU-UHFFFAOYSA-N
MW400.31 g/mol
LogP5.20
Rot. Bonds2

About 2-(4-bromo-2-fluorophenyl)-2-fluoro-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propan-1-one

2-(4-bromo-2-fluorophenyl)-2-fluoro-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propan-1-one (PubChem CID 24878463) has the molecular formula C19H24BrF2NO and a molecular weight of 400.31 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenyl)-2-fluoro-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propan-1-one.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenyl)-2-fluoro-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propan-1-one
PubChem CID24878463
Molecular FormulaC19H24BrF2NO
Molecular Weight400.31 g/mol
Exact Mass399.10
IUPAC Name2-(4-bromo-2-fluorophenyl)-2-fluoro-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propan-1-one
SMILESCC1(C)CC2CC(C)(CN2C(=O)C(C)(F)c2ccc(Br)cc2F)C1
InChIInChI=1S/C19H24BrF2NO/c1-17(2)8-13-9-18(3,10-17)11-23(13)16(24)19(4,22)14-6-5-12(20)7-15(14)21/h5-7,13H,8-11H2,1-4H3
InChIKeyLOABNIZSIAAMRU-UHFFFAOYSA-N
XLogP5.20
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.31
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3R,3aS,7R,7aS)-2-benzyl-3-(4-bromo-2-fluorophenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 16746374
2-(4-bromophenyl)-N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide
CID 46877999
2-(4-bromophenyl)-N-cyclohexyl-N-ethylacetamide
CID 884873
2-(4-bromophenyl)-N-(3,3,5-trimethylcyclohexyl)acetamide
CID 5077361
(3R,3aR,7aR)-2-benzyl-3-(4-bromo-2-fluorophenyl)-7a-methyl-3,3a,6,7-tetrahydroisoindol-1-one
CID 16060468
(4R,5S,8R,13R)-5-(4-bromophenyl)-1-azatricyclo[6.4.1.04,13]tridec-6-en-12-one
CID 53301217
3-(4-Bromophenyl)-1-[2-(2,4-difluorophenyl)-2-oxoethyl]-3-methylpyrrolidin-2-one
CID 155543903
2-Phenyl-1-(1,3,3-trimethyl-6-aza-bicyclo[3.2.1]oct-6-yl)-ethanone
CID 3154303
2-Benzyl-3-(4-bromo-2-fluorophenyl)-7a-methyl-3,3a,6,7-tetrahydroisoindol-1-one
CID 24868002
3-(4-bromo-2-fluorophenyl)-2-methyl-N,N-di(propan-2-yl)propanamide
CID 139257008
2-benzyl-3-(4-bromo-2-fluorophenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 24867947
6-[(4-Bromo-2-fluorophenyl)(fluoro)acetyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 24878355

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenyl)-2-fluoro-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propan-1-one?
The IUPAC name of 2-(4-bromo-2-fluorophenyl)-2-fluoro-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propan-1-one (CID 24878463) is 2-(4-bromo-2-fluorophenyl)-2-fluoro-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propan-1-one.
What is the SMILES notation for 2-(4-bromo-2-fluorophenyl)-2-fluoro-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propan-1-one?
The canonical SMILES for 2-(4-bromo-2-fluorophenyl)-2-fluoro-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propan-1-one is CC1(C)CC2CC(C)(CN2C(=O)C(C)(F)c2ccc(Br)cc2F)C1.
What is the InChIKey of 2-(4-bromo-2-fluorophenyl)-2-fluoro-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propan-1-one?
The InChIKey is LOABNIZSIAAMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrF2NO/c1-17(2)8-13-9-18(3,10-17)11-23(13)16(24)19(4,22)14-6-5-12(20)7-15(14)21/h5-7,13H,8-11H2,1-4H3.
What are the key properties of 2-(4-bromo-2-fluorophenyl)-2-fluoro-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propan-1-one?
2-(4-bromo-2-fluorophenyl)-2-fluoro-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propan-1-one has a molecular weight of 400.31 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenyl)-2-fluoro-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propan-1-one is sourced from PubChem (CID 24878463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).