5-bromo-1-(dimethoxymethyl)-2-ethoxy-3-(1-fluoroethenyl)benzene

C13H16BrFO3 — CID 25179007

IUPAC5-bromo-1-(dimethoxymethyl)-2-ethoxy-3-(1-fluoroethenyl)benzene
SMILESC=C(F)c1cc(Br)cc(C(OC)OC)c1OCC
InChIInChI=1S/C13H16BrFO3/c1-5-18-12-10(8(2)15)6-9(14)7-11(12)13(16-3)17-4/h6-7,13H,2,5H2,1,3-4H3
InChIKeySPMJGWXQGBSNOL-UHFFFAOYSA-N
MW319.17 g/mol
LogP4.08
Rot. Bonds6

About 5-bromo-1-(dimethoxymethyl)-2-ethoxy-3-(1-fluoroethenyl)benzene

5-bromo-1-(dimethoxymethyl)-2-ethoxy-3-(1-fluoroethenyl)benzene (PubChem CID 25179007) has the molecular formula C13H16BrFO3 and a molecular weight of 319.17 g/mol. Its IUPAC name is 5-bromo-1-(dimethoxymethyl)-2-ethoxy-3-(1-fluoroethenyl)benzene.

Molecular Properties

Compound Name5-bromo-1-(dimethoxymethyl)-2-ethoxy-3-(1-fluoroethenyl)benzene
PubChem CID25179007
Molecular FormulaC13H16BrFO3
Molecular Weight319.17 g/mol
Exact Mass318.03
IUPAC Name5-bromo-1-(dimethoxymethyl)-2-ethoxy-3-(1-fluoroethenyl)benzene
SMILESC=C(F)c1cc(Br)cc(C(OC)OC)c1OCC
InChIInChI=1S/C13H16BrFO3/c1-5-18-12-10(8(2)15)6-9(14)7-11(12)13(16-3)17-4/h6-7,13H,2,5H2,1,3-4H3
InChIKeySPMJGWXQGBSNOL-UHFFFAOYSA-N
XLogP4.08
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.17
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(dimethoxymethyl)-2-ethoxy-3-(1-fluoroethenyl)benzene?
The IUPAC name of 5-bromo-1-(dimethoxymethyl)-2-ethoxy-3-(1-fluoroethenyl)benzene (CID 25179007) is 5-bromo-1-(dimethoxymethyl)-2-ethoxy-3-(1-fluoroethenyl)benzene.
What is the SMILES notation for 5-bromo-1-(dimethoxymethyl)-2-ethoxy-3-(1-fluoroethenyl)benzene?
The canonical SMILES for 5-bromo-1-(dimethoxymethyl)-2-ethoxy-3-(1-fluoroethenyl)benzene is C=C(F)c1cc(Br)cc(C(OC)OC)c1OCC.
What is the InChIKey of 5-bromo-1-(dimethoxymethyl)-2-ethoxy-3-(1-fluoroethenyl)benzene?
The InChIKey is SPMJGWXQGBSNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFO3/c1-5-18-12-10(8(2)15)6-9(14)7-11(12)13(16-3)17-4/h6-7,13H,2,5H2,1,3-4H3.
What are the key properties of 5-bromo-1-(dimethoxymethyl)-2-ethoxy-3-(1-fluoroethenyl)benzene?
5-bromo-1-(dimethoxymethyl)-2-ethoxy-3-(1-fluoroethenyl)benzene has a molecular weight of 319.17 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(dimethoxymethyl)-2-ethoxy-3-(1-fluoroethenyl)benzene is sourced from PubChem (CID 25179007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).