2-(4-bromo-2-chloro-6-methylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone

C19H25BrClNO2 — CID 11891557

IUPAC2-(4-bromo-2-chloro-6-methylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
SMILESCc1cc(Br)cc(Cl)c1OCC(=O)N1C[C@]2(C)C[C@H]1CC(C)(C)C2
InChIInChI=1S/C19H25BrClNO2/c1-12-5-13(20)6-15(21)17(12)24-9-16(23)22-11-19(4)8-14(22)7-18(2,3)10-19/h5-6,14H,7-11H2,1-4H3/t14-,19-/m1/s1
InChIKeyVFKOZBJBIDGIHT-AUUYWEPGSA-N
MW414.77 g/mol
LogP5.22
Rot. Bonds3

About 2-(4-bromo-2-chloro-6-methylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone

2-(4-bromo-2-chloro-6-methylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone (PubChem CID 11891557) has the molecular formula C19H25BrClNO2 and a molecular weight of 414.77 g/mol. Its IUPAC name is 2-(4-bromo-2-chloro-6-methylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromo-2-chloro-6-methylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
PubChem CID11891557
Molecular FormulaC19H25BrClNO2
Molecular Weight414.77 g/mol
Exact Mass413.08
IUPAC Name2-(4-bromo-2-chloro-6-methylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
SMILESCc1cc(Br)cc(Cl)c1OCC(=O)N1C[C@]2(C)C[C@H]1CC(C)(C)C2
InChIInChI=1S/C19H25BrClNO2/c1-12-5-13(20)6-15(21)17(12)24-9-16(23)22-11-19(4)8-14(22)7-18(2,3)10-19/h5-6,14H,7-11H2,1-4H3/t14-,19-/m1/s1
InChIKeyVFKOZBJBIDGIHT-AUUYWEPGSA-N
XLogP5.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.77
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(4-bromo-2-chloro-6-methylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone 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-(2-acetyl-4,6-dichlorophenoxy)-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
CID 3447333
2-(3-methyl-5-propan-2-ylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 2101136
2-(2-chloro-4-phenylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 7653209
2-(3,5-ditert-butylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 2445445
2-[4-(4-methylphenoxy)phenoxy]-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 11915299
2-(3,5-ditert-butylphenoxy)-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
CID 3996126
2-[4-(4-methylphenoxy)phenoxy]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
CID 4113428
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-(4-bromophenoxy)acetate
CID 5102666
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 23736823
[2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-bromobenzoate
CID 98166180
[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3,5-dichlorobenzoate
CID 2408442
[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-(4-bromophenyl)acetate
CID 7825859

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-chloro-6-methylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
The IUPAC name of 2-(4-bromo-2-chloro-6-methylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone (CID 11891557) is 2-(4-bromo-2-chloro-6-methylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone.
What is the SMILES notation for 2-(4-bromo-2-chloro-6-methylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
The canonical SMILES for 2-(4-bromo-2-chloro-6-methylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone is Cc1cc(Br)cc(Cl)c1OCC(=O)N1C[C@]2(C)C[C@H]1CC(C)(C)C2.
What is the InChIKey of 2-(4-bromo-2-chloro-6-methylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
The InChIKey is VFKOZBJBIDGIHT-AUUYWEPGSA-N. The full InChI is InChI=1S/C19H25BrClNO2/c1-12-5-13(20)6-15(21)17(12)24-9-16(23)22-11-19(4)8-14(22)7-18(2,3)10-19/h5-6,14H,7-11H2,1-4H3/t14-,19-/m1/s1.
What are the key properties of 2-(4-bromo-2-chloro-6-methylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
2-(4-bromo-2-chloro-6-methylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone has a molecular weight of 414.77 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-chloro-6-methylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone is sourced from PubChem (CID 11891557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).