1-bromo-2-[2-(ethoxymethoxy)-1,3-difluoropropan-2-yl]-4-methylbenzene

C13H17BrF2O2 — CID 86685074

IUPAC1-bromo-2-[2-(ethoxymethoxy)-1,3-difluoropropan-2-yl]-4-methylbenzene
SMILESCCOCOC(CF)(CF)c1cc(C)ccc1Br
InChIInChI=1S/C13H17BrF2O2/c1-3-17-9-18-13(7-15,8-16)11-6-10(2)4-5-12(11)14/h4-6H,3,7-9H2,1-2H3
InChIKeyWNKLGWAWMDCWOP-UHFFFAOYSA-N
MW323.18 g/mol
LogP3.90
Rot. Bonds7

About 1-bromo-2-[2-(ethoxymethoxy)-1,3-difluoropropan-2-yl]-4-methylbenzene

1-bromo-2-[2-(ethoxymethoxy)-1,3-difluoropropan-2-yl]-4-methylbenzene (PubChem CID 86685074) has the molecular formula C13H17BrF2O2 and a molecular weight of 323.18 g/mol. Its IUPAC name is 1-bromo-2-[2-(ethoxymethoxy)-1,3-difluoropropan-2-yl]-4-methylbenzene.

Molecular Properties

Compound Name1-bromo-2-[2-(ethoxymethoxy)-1,3-difluoropropan-2-yl]-4-methylbenzene
PubChem CID86685074
Molecular FormulaC13H17BrF2O2
Molecular Weight323.18 g/mol
Exact Mass322.04
IUPAC Name1-bromo-2-[2-(ethoxymethoxy)-1,3-difluoropropan-2-yl]-4-methylbenzene
SMILESCCOCOC(CF)(CF)c1cc(C)ccc1Br
InChIInChI=1S/C13H17BrF2O2/c1-3-17-9-18-13(7-15,8-16)11-6-10(2)4-5-12(11)14/h4-6H,3,7-9H2,1-2H3
InChIKeyWNKLGWAWMDCWOP-UHFFFAOYSA-N
XLogP3.90
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.18
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[2-(ethoxymethoxy)-1,3-difluoropropan-2-yl]-4-methylbenzene?
The IUPAC name of 1-bromo-2-[2-(ethoxymethoxy)-1,3-difluoropropan-2-yl]-4-methylbenzene (CID 86685074) is 1-bromo-2-[2-(ethoxymethoxy)-1,3-difluoropropan-2-yl]-4-methylbenzene.
What is the SMILES notation for 1-bromo-2-[2-(ethoxymethoxy)-1,3-difluoropropan-2-yl]-4-methylbenzene?
The canonical SMILES for 1-bromo-2-[2-(ethoxymethoxy)-1,3-difluoropropan-2-yl]-4-methylbenzene is CCOCOC(CF)(CF)c1cc(C)ccc1Br.
What is the InChIKey of 1-bromo-2-[2-(ethoxymethoxy)-1,3-difluoropropan-2-yl]-4-methylbenzene?
The InChIKey is WNKLGWAWMDCWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF2O2/c1-3-17-9-18-13(7-15,8-16)11-6-10(2)4-5-12(11)14/h4-6H,3,7-9H2,1-2H3.
What are the key properties of 1-bromo-2-[2-(ethoxymethoxy)-1,3-difluoropropan-2-yl]-4-methylbenzene?
1-bromo-2-[2-(ethoxymethoxy)-1,3-difluoropropan-2-yl]-4-methylbenzene has a molecular weight of 323.18 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[2-(ethoxymethoxy)-1,3-difluoropropan-2-yl]-4-methylbenzene is sourced from PubChem (CID 86685074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).