3-(3-bromophenoxy)-9-methyl-9-azabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid

C17H21BrF3NO3 — CID 66840236

IUPAC3-(3-bromophenoxy)-9-methyl-9-azabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid
SMILESCN1C2CCCC1CC(Oc1cccc(Br)c1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20BrNO.C2HF3O2/c1-17-12-5-3-6-13(17)10-15(9-12)18-14-7-2-4-11(16)8-14;3-2(4,5)1(6)7/h2,4,7-8,12-13,15H,3,5-6,9-10H2,1H3;(H,6,7)
InChIKeyMCLGIMYHYYYQQZ-UHFFFAOYSA-N
MW424.26 g/mol
LogP4.48
Rot. Bonds2

About 3-(3-bromophenoxy)-9-methyl-9-azabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid

3-(3-bromophenoxy)-9-methyl-9-azabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid (PubChem CID 66840236) has the molecular formula C17H21BrF3NO3 and a molecular weight of 424.26 g/mol. Its IUPAC name is 3-(3-bromophenoxy)-9-methyl-9-azabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(3-bromophenoxy)-9-methyl-9-azabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid
PubChem CID66840236
Molecular FormulaC17H21BrF3NO3
Molecular Weight424.26 g/mol
Exact Mass423.07
IUPAC Name3-(3-bromophenoxy)-9-methyl-9-azabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid
SMILESCN1C2CCCC1CC(Oc1cccc(Br)c1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20BrNO.C2HF3O2/c1-17-12-5-3-6-13(17)10-15(9-12)18-14-7-2-4-11(16)8-14;3-2(4,5)1(6)7/h2,4,7-8,12-13,15H,3,5-6,9-10H2,1H3;(H,6,7)
InChIKeyMCLGIMYHYYYQQZ-UHFFFAOYSA-N
XLogP4.48
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.26
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-bromophenoxy)-9-(cyclopropylmethyl)-9-azabicyclo[3.3.1]nonane
CID 66840212
(1R,5S)-8-methyl-3-phenoxy-8-azabicyclo[3.2.1]octane
CID 21116177
1-bromo-3-(3-chlorocyclobutyl)oxybenzene
CID 66343584
2-[4-(3-bromophenoxy)piperidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120977419
(1S,5R)-3-(3-bromophenoxy)-9-azabicyclo[3.3.1]nonane
CID 58878515
(1R,5S)-3-(3,4-dichlorophenoxy)-9-methyl-9-azabicyclo[3.3.1]nonane
CID 11616396
(1S,5R)-3-(4-chloro-3-fluorophenoxy)-9-methyl-9-azabicyclo[3.3.1]nonane
CID 68861426
3-bromo-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide
CID 65470115
5-[4-(3-bromophenoxy)piperidin-1-yl]-3-methyl-5-oxopentanoic acid
CID 132972568
(E)-but-2-enedioic acid;3-[4-chloro-3-(trifluoromethyl)phenoxy]-8-methyl-8-azabicyclo[3.2.1]octane
CID 66932882
2-[4-(3-bromophenoxy)piperidin-1-yl]-2-oxo-N-(2,2,2-trifluoroethyl)acetamide
CID 99792845
[3-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]methanamine
CID 68709089

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenoxy)-9-methyl-9-azabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(3-bromophenoxy)-9-methyl-9-azabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid (CID 66840236) is 3-(3-bromophenoxy)-9-methyl-9-azabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(3-bromophenoxy)-9-methyl-9-azabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(3-bromophenoxy)-9-methyl-9-azabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid is CN1C2CCCC1CC(Oc1cccc(Br)c1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(3-bromophenoxy)-9-methyl-9-azabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid?
The InChIKey is MCLGIMYHYYYQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO.C2HF3O2/c1-17-12-5-3-6-13(17)10-15(9-12)18-14-7-2-4-11(16)8-14;3-2(4,5)1(6)7/h2,4,7-8,12-13,15H,3,5-6,9-10H2,1H3;(H,6,7).
What are the key properties of 3-(3-bromophenoxy)-9-methyl-9-azabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid?
3-(3-bromophenoxy)-9-methyl-9-azabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 424.26 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenoxy)-9-methyl-9-azabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66840236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).