2-[[2-(1,1,2-tribromopropan-2-yl)phenoxy]methyl]oxirane

C12H13Br3O2 — CID 88693967

IUPAC2-[[2-(1,1,2-tribromopropan-2-yl)phenoxy]methyl]oxirane
SMILESCC(Br)(c1ccccc1OCC1CO1)C(Br)Br
InChIInChI=1S/C12H13Br3O2/c1-12(15,11(13)14)9-4-2-3-5-10(9)17-7-8-6-16-8/h2-5,8,11H,6-7H2,1H3
InChIKeyABQLDBCFEDURMP-UHFFFAOYSA-N
MW428.95 g/mol
LogP4.19
Rot. Bonds5

About 2-[[2-(1,1,2-tribromopropan-2-yl)phenoxy]methyl]oxirane

2-[[2-(1,1,2-tribromopropan-2-yl)phenoxy]methyl]oxirane (PubChem CID 88693967) has the molecular formula C12H13Br3O2 and a molecular weight of 428.95 g/mol. Its IUPAC name is 2-[[2-(1,1,2-tribromopropan-2-yl)phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[2-(1,1,2-tribromopropan-2-yl)phenoxy]methyl]oxirane
PubChem CID88693967
Molecular FormulaC12H13Br3O2
Molecular Weight428.95 g/mol
Exact Mass425.85
IUPAC Name2-[[2-(1,1,2-tribromopropan-2-yl)phenoxy]methyl]oxirane
SMILESCC(Br)(c1ccccc1OCC1CO1)C(Br)Br
InChIInChI=1S/C12H13Br3O2/c1-12(15,11(13)14)9-4-2-3-5-10(9)17-7-8-6-16-8/h2-5,8,11H,6-7H2,1H3
InChIKeyABQLDBCFEDURMP-UHFFFAOYSA-N
XLogP4.19
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.95
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[2-[4-[1,1-bis[2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenyl]propan-2-yl]phenoxy]methyl]oxirane
CID 87592763
2-[[2-[4-[1,1-bis[2-(oxiran-2-ylmethoxy)phenyl]prop-2-enyl]-3-[2-(oxiran-2-ylmethoxy)phenyl]oct-1-en-3-yl]phenoxy]methyl]oxirane
CID 173365251
2-[[2-[1-[2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane
CID 22904212
bis(2-[(2-methylphenoxy)methyl]oxirane);propane
CID 91036467
(2S)-2-[[2-[2,3,5,6-tetrafluoro-4-[2-[[(2R)-oxiran-2-yl]methoxy]phenoxy]phenoxy]phenoxy]methyl]oxirane
CID 2308866
2-[[2-[phenoxy(diphenyl)methyl]phenoxy]methyl]oxirane
CID 154233131
ethane;2-[[2-[[2-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]methyl]oxirane
CID 158003640
2-[[2-[1-[2-(oxiran-2-ylmethoxy)phenyl]propyl]phenoxy]methyl]oxirane
CID 23044383
(2R)-2-[(2-iodophenoxy)methyl]oxirane
CID 57462593
2-[(2-methylphenoxy)methyl]oxirane;oxiran-2-ylmethanol
CID 174918196
trimethoxy-[2-(oxiran-2-ylmethoxy)phenyl]silane
CID 19099157
2-[[2-(2-methylprop-2-enoxy)phenoxy]methyl]oxirane
CID 13171806

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,1,2-tribromopropan-2-yl)phenoxy]methyl]oxirane?
The IUPAC name of 2-[[2-(1,1,2-tribromopropan-2-yl)phenoxy]methyl]oxirane (CID 88693967) is 2-[[2-(1,1,2-tribromopropan-2-yl)phenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[2-(1,1,2-tribromopropan-2-yl)phenoxy]methyl]oxirane?
The canonical SMILES for 2-[[2-(1,1,2-tribromopropan-2-yl)phenoxy]methyl]oxirane is CC(Br)(c1ccccc1OCC1CO1)C(Br)Br.
What is the InChIKey of 2-[[2-(1,1,2-tribromopropan-2-yl)phenoxy]methyl]oxirane?
The InChIKey is ABQLDBCFEDURMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br3O2/c1-12(15,11(13)14)9-4-2-3-5-10(9)17-7-8-6-16-8/h2-5,8,11H,6-7H2,1H3.
What are the key properties of 2-[[2-(1,1,2-tribromopropan-2-yl)phenoxy]methyl]oxirane?
2-[[2-(1,1,2-tribromopropan-2-yl)phenoxy]methyl]oxirane has a molecular weight of 428.95 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,1,2-tribromopropan-2-yl)phenoxy]methyl]oxirane is sourced from PubChem (CID 88693967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).