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

C18H21BrF3NO — CID 24878566

IUPAC2-(4-bromo-2-fluorophenyl)-2,2-difluoro-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
SMILESCC1(C)CC2CC(C)(CN2C(=O)C(F)(F)c2ccc(Br)cc2F)C1
InChIInChI=1S/C18H21BrF3NO/c1-16(2)7-12-8-17(3,9-16)10-23(12)15(24)18(21,22)13-5-4-11(19)6-14(13)20/h4-6,12H,7-10H2,1-3H3
InChIKeyDVCRPRJEUYHPPJ-UHFFFAOYSA-N
MW404.27 g/mol
LogP5.11
Rot. Bonds2

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

2-(4-bromo-2-fluorophenyl)-2,2-difluoro-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone (PubChem CID 24878566) has the molecular formula C18H21BrF3NO and a molecular weight of 404.27 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenyl)-2,2-difluoro-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenyl)-2,2-difluoro-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
PubChem CID24878566
Molecular FormulaC18H21BrF3NO
Molecular Weight404.27 g/mol
Exact Mass403.08
IUPAC Name2-(4-bromo-2-fluorophenyl)-2,2-difluoro-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
SMILESCC1(C)CC2CC(C)(CN2C(=O)C(F)(F)c2ccc(Br)cc2F)C1
InChIInChI=1S/C18H21BrF3NO/c1-16(2)7-12-8-17(3,9-16)10-23(12)15(24)18(21,22)13-5-4-11(19)6-14(13)20/h4-6,12H,7-10H2,1-3H3
InChIKeyDVCRPRJEUYHPPJ-UHFFFAOYSA-N
XLogP5.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.27
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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Related Compounds

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
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
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
1-[(4-Bromo-2-fluorophenyl)acetyl]pyrrolidine
CID 50992801
3-[(4-Bromo-2-fluorophenyl)methyl]-1-cyclohexylpyrrolidin-2-one
CID 57921389
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenyl)-2,2-difluoro-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone?
The IUPAC name of 2-(4-bromo-2-fluorophenyl)-2,2-difluoro-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone (CID 24878566) is 2-(4-bromo-2-fluorophenyl)-2,2-difluoro-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone.
What is the SMILES notation for 2-(4-bromo-2-fluorophenyl)-2,2-difluoro-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone?
The canonical SMILES for 2-(4-bromo-2-fluorophenyl)-2,2-difluoro-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone is CC1(C)CC2CC(C)(CN2C(=O)C(F)(F)c2ccc(Br)cc2F)C1.
What is the InChIKey of 2-(4-bromo-2-fluorophenyl)-2,2-difluoro-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone?
The InChIKey is DVCRPRJEUYHPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrF3NO/c1-16(2)7-12-8-17(3,9-16)10-23(12)15(24)18(21,22)13-5-4-11(19)6-14(13)20/h4-6,12H,7-10H2,1-3H3.
What are the key properties of 2-(4-bromo-2-fluorophenyl)-2,2-difluoro-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone?
2-(4-bromo-2-fluorophenyl)-2,2-difluoro-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone has a molecular weight of 404.27 g/mol, XLogP of 5.11, 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)-2,2-difluoro-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone is sourced from PubChem (CID 24878566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).