1-(4-bromo-2-fluorophenyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethane-1,2-dione

C18H21BrFNO2 — CID 69417312

IUPAC1-(4-bromo-2-fluorophenyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethane-1,2-dione
SMILESCC1(C)CC2CC(C)(CN2C(=O)C(=O)c2ccc(Br)cc2F)C1
InChIInChI=1S/C18H21BrFNO2/c1-17(2)7-12-8-18(3,9-17)10-21(12)16(23)15(22)13-5-4-11(19)6-14(13)20/h4-6,12H,7-10H2,1-3H3
InChIKeySJURVULEYUIMSB-UHFFFAOYSA-N
MW382.27 g/mol
LogP4.20
Rot. Bonds2

About 1-(4-bromo-2-fluorophenyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethane-1,2-dione

1-(4-bromo-2-fluorophenyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethane-1,2-dione (PubChem CID 69417312) has the molecular formula C18H21BrFNO2 and a molecular weight of 382.27 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethane-1,2-dione
PubChem CID69417312
Molecular FormulaC18H21BrFNO2
Molecular Weight382.27 g/mol
Exact Mass381.07
IUPAC Name1-(4-bromo-2-fluorophenyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethane-1,2-dione
SMILESCC1(C)CC2CC(C)(CN2C(=O)C(=O)c2ccc(Br)cc2F)C1
InChIInChI=1S/C18H21BrFNO2/c1-17(2)7-12-8-18(3,9-17)10-21(12)16(23)15(22)13-5-4-11(19)6-14(13)20/h4-6,12H,7-10H2,1-3H3
InChIKeySJURVULEYUIMSB-UHFFFAOYSA-N
XLogP4.20
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.27
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-bromo-2-fluorophenyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethane-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(Pyrrolidin-1-yl)-1-(4-bromophenyl)pentan-1-one
CID 11220599
3-(4-Bromophenyl)-1-[2-(2,4-difluorophenyl)-2-oxoethyl]-3-methylpyrrolidine-2,5-dione
CID 155535755
3-(4-Bromophenyl)-1-[2-(2,4-difluorophenyl)-2-oxoethyl]-3-methylpyrrolidin-2-one
CID 155543903
1-(4-Bromophenyl)-2-pyrrolidin-1-ylethane-1,2-dione
CID 72014161
1-(4-Bromophenyl)-5,5,5-trifluoro-2-(2-oxopyrrolidin-1-yl)pentane-1,4-dione
CID 135033226
6-[(4-Bromo-2-fluorophenyl)(fluoro)acetyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 24878355
6-[2-(4-Bromo-2-fluorophenyl)-2-fluoropropanoyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 24878463
2-(4-Bromo-2-fluorophenyl)-2,2-difluoro-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
CID 24878566
3-(4-Bromo-2-fluorophenyl)-3-fluoro-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butan-2-one
CID 58966386
[(2S)-1-(4-bromophenyl)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-ethylcarbamic acid
CID 68725014
1-[2-(4-Bromo-2-fluorophenyl)-2-oxoethyl]pyrrolidin-2-one
CID 70650709
methyl N-[(2S)-1-(4-bromophenyl)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-N-ethylcarbamate
CID 90928805

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethane-1,2-dione?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethane-1,2-dione (CID 69417312) is 1-(4-bromo-2-fluorophenyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethane-1,2-dione?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethane-1,2-dione is CC1(C)CC2CC(C)(CN2C(=O)C(=O)c2ccc(Br)cc2F)C1.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethane-1,2-dione?
The InChIKey is SJURVULEYUIMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrFNO2/c1-17(2)7-12-8-18(3,9-17)10-21(12)16(23)15(22)13-5-4-11(19)6-14(13)20/h4-6,12H,7-10H2,1-3H3.
What are the key properties of 1-(4-bromo-2-fluorophenyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethane-1,2-dione?
1-(4-bromo-2-fluorophenyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethane-1,2-dione has a molecular weight of 382.27 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethane-1,2-dione is sourced from PubChem (CID 69417312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).