(9-bromo-9,9-dideuteriononoxy)methylbenzene

C16H25BrO — CID 162744112

IUPAC(9-bromo-9,9-dideuteriononoxy)methylbenzene
SMILES[2H]C([2H])(Br)CCCCCCCCOCc1ccccc1
InChIInChI=1S/C16H25BrO/c17-13-9-4-2-1-3-5-10-14-18-15-16-11-7-6-8-12-16/h6-8,11-12H,1-5,9-10,13-15H2/i13D2
InChIKeyGAWPLFRGGVSXPU-KLTYLHELSA-N
MW315.29 g/mol
LogP5.33
Rot. Bonds11

About (9-bromo-9,9-dideuteriononoxy)methylbenzene

(9-bromo-9,9-dideuteriononoxy)methylbenzene (PubChem CID 162744112) has the molecular formula C16H25BrO and a molecular weight of 315.29 g/mol. Its IUPAC name is (9-bromo-9,9-dideuteriononoxy)methylbenzene.

Molecular Properties

Compound Name(9-bromo-9,9-dideuteriononoxy)methylbenzene
PubChem CID162744112
Molecular FormulaC16H25BrO
Molecular Weight315.29 g/mol
Exact Mass314.12
IUPAC Name(9-bromo-9,9-dideuteriononoxy)methylbenzene
SMILES[2H]C([2H])(Br)CCCCCCCCOCc1ccccc1
InChIInChI=1S/C16H25BrO/c17-13-9-4-2-1-3-5-10-14-18-15-16-11-7-6-8-12-16/h6-8,11-12H,1-5,9-10,13-15H2/i13D2
InChIKeyGAWPLFRGGVSXPU-KLTYLHELSA-N
XLogP5.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.29
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-bromopentoxymethylbenzene;1,5-dibromopentane
CID 161240377
15-bromopentadecoxymethylbenzene
CID 11338468
5-[2-(5-phenylmethoxypentoxy)ethoxy]pentoxymethylbenzene
CID 135358353
1,13-bis(phenylmethoxy)tridecan-7-ol
CID 153372660
20-phenylmethoxyicos-10-enoxymethylbenzene
CID 54404919
1,3,5-tris[5-[3,5-bis[5-[3,5-bis(5-phenylmethoxypentoxy)phenoxy]pentoxy]phenoxy]pentoxy]benzene
CID 134929469
5-(5-phenylmethoxypentoxy)pentan-1-ol
CID 155584786
tris(8-phenylmethoxyoctyl)borane
CID 102473578
azane;hexoxymethylbenzene
CID 174805489
butoxymethylbenzene;ethane
CID 145341806
4-phenylmethoxybutoxy thiohypoiodite
CID 142364992
4-[2-[2-(6-phenylmethoxyhexoxy)ethoxy]ethoxy]butan-1-ol
CID 164592846

Frequently Asked Questions

What is the IUPAC name of (9-bromo-9,9-dideuteriononoxy)methylbenzene?
The IUPAC name of (9-bromo-9,9-dideuteriononoxy)methylbenzene (CID 162744112) is (9-bromo-9,9-dideuteriononoxy)methylbenzene.
What is the SMILES notation for (9-bromo-9,9-dideuteriononoxy)methylbenzene?
The canonical SMILES for (9-bromo-9,9-dideuteriononoxy)methylbenzene is [2H]C([2H])(Br)CCCCCCCCOCc1ccccc1.
What is the InChIKey of (9-bromo-9,9-dideuteriononoxy)methylbenzene?
The InChIKey is GAWPLFRGGVSXPU-KLTYLHELSA-N. The full InChI is InChI=1S/C16H25BrO/c17-13-9-4-2-1-3-5-10-14-18-15-16-11-7-6-8-12-16/h6-8,11-12H,1-5,9-10,13-15H2/i13D2.
What are the key properties of (9-bromo-9,9-dideuteriononoxy)methylbenzene?
(9-bromo-9,9-dideuteriononoxy)methylbenzene has a molecular weight of 315.29 g/mol, XLogP of 5.33, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (9-bromo-9,9-dideuteriononoxy)methylbenzene is sourced from PubChem (CID 162744112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).