3-[2-(3-bromophenoxy)ethyl]oxan-4-ol

C13H17BrO3 — CID 106471299

IUPAC3-[2-(3-bromophenoxy)ethyl]oxan-4-ol
SMILESOC1CCOCC1CCOc1cccc(Br)c1
InChIInChI=1S/C13H17BrO3/c14-11-2-1-3-12(8-11)17-7-4-10-9-16-6-5-13(10)15/h1-3,8,10,13,15H,4-7,9H2
InChIKeyWKCJEMSJDATCLU-UHFFFAOYSA-N
MW301.18 g/mol
LogP2.62
Rot. Bonds4

About 3-[2-(3-bromophenoxy)ethyl]oxan-4-ol

3-[2-(3-bromophenoxy)ethyl]oxan-4-ol (PubChem CID 106471299) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is 3-[2-(3-bromophenoxy)ethyl]oxan-4-ol.

Molecular Properties

Compound Name3-[2-(3-bromophenoxy)ethyl]oxan-4-ol
PubChem CID106471299
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Name3-[2-(3-bromophenoxy)ethyl]oxan-4-ol
SMILESOC1CCOCC1CCOc1cccc(Br)c1
InChIInChI=1S/C13H17BrO3/c14-11-2-1-3-12(8-11)17-7-4-10-9-16-6-5-13(10)15/h1-3,8,10,13,15H,4-7,9H2
InChIKeyWKCJEMSJDATCLU-UHFFFAOYSA-N
XLogP2.62
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(3-bromophenoxy)ethoxy]oxane
CID 54970855
3-[2-(2-ethoxyphenoxy)ethyl]oxan-4-ol
CID 106471139
1-[2-(3-bromophenoxy)ethyl]-2-chlorocycloheptane
CID 63459314
3-[2-(4-bromophenoxy)ethyl]oxan-4-amine
CID 106468983
3-[2-(oxan-4-yl)ethoxy]phenol
CID 59526880
(4S)-4-[2-(3-bromophenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 44602508
3-[2-(3-bromophenoxy)ethoxy]phenol
CID 39445112
N-[[4-[2-(3-bromophenoxy)ethyl]morpholin-3-yl]methyl]cyclopropanamine
CID 83102040
3-[2-(3-bromophenoxy)ethyl]-1-methylazetidine
CID 84712644
2-[2-(3-bromophenoxy)ethyl]indene-1,3-dione
CID 71217262
2-[4-(3-bromophenoxy)butoxy]oxane
CID 59476029
2-[2-(3-bromophenoxy)ethyl]-N-propylcycloheptan-1-amine
CID 63403474

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-bromophenoxy)ethyl]oxan-4-ol?
The IUPAC name of 3-[2-(3-bromophenoxy)ethyl]oxan-4-ol (CID 106471299) is 3-[2-(3-bromophenoxy)ethyl]oxan-4-ol.
What is the SMILES notation for 3-[2-(3-bromophenoxy)ethyl]oxan-4-ol?
The canonical SMILES for 3-[2-(3-bromophenoxy)ethyl]oxan-4-ol is OC1CCOCC1CCOc1cccc(Br)c1.
What is the InChIKey of 3-[2-(3-bromophenoxy)ethyl]oxan-4-ol?
The InChIKey is WKCJEMSJDATCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c14-11-2-1-3-12(8-11)17-7-4-10-9-16-6-5-13(10)15/h1-3,8,10,13,15H,4-7,9H2.
What are the key properties of 3-[2-(3-bromophenoxy)ethyl]oxan-4-ol?
3-[2-(3-bromophenoxy)ethyl]oxan-4-ol has a molecular weight of 301.18 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-bromophenoxy)ethyl]oxan-4-ol is sourced from PubChem (CID 106471299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).