4-bromo-1-(dimethoxymethyl)-2-fluorobenzene

C9H10BrFO2 — CID 18426821

IUPAC4-bromo-1-(dimethoxymethyl)-2-fluorobenzene
SMILESCOC(OC)c1ccc(Br)cc1F
InChIInChI=1S/C9H10BrFO2/c1-12-9(13-2)7-4-3-6(10)5-8(7)11/h3-5,9H,1-2H3
InChIKeyLUBJMTAUCIBGNJ-UHFFFAOYSA-N
MW249.08 g/mol
LogP2.88
Rot. Bonds3

About 4-bromo-1-(dimethoxymethyl)-2-fluorobenzene

4-bromo-1-(dimethoxymethyl)-2-fluorobenzene (PubChem CID 18426821) has the molecular formula C9H10BrFO2 and a molecular weight of 249.08 g/mol. Its IUPAC name is 4-bromo-1-(dimethoxymethyl)-2-fluorobenzene.

Molecular Properties

Compound Name4-bromo-1-(dimethoxymethyl)-2-fluorobenzene
PubChem CID18426821
Molecular FormulaC9H10BrFO2
Molecular Weight249.08 g/mol
Exact Mass247.98
IUPAC Name4-bromo-1-(dimethoxymethyl)-2-fluorobenzene
SMILESCOC(OC)c1ccc(Br)cc1F
InChIInChI=1S/C9H10BrFO2/c1-12-9(13-2)7-4-3-6(10)5-8(7)11/h3-5,9H,1-2H3
InChIKeyLUBJMTAUCIBGNJ-UHFFFAOYSA-N
XLogP2.88
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.08
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-bromo-1-(dimethoxymethyl)-2-fluorobenzene?
The IUPAC name of 4-bromo-1-(dimethoxymethyl)-2-fluorobenzene (CID 18426821) is 4-bromo-1-(dimethoxymethyl)-2-fluorobenzene.
What is the SMILES notation for 4-bromo-1-(dimethoxymethyl)-2-fluorobenzene?
The canonical SMILES for 4-bromo-1-(dimethoxymethyl)-2-fluorobenzene is COC(OC)c1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-1-(dimethoxymethyl)-2-fluorobenzene?
The InChIKey is LUBJMTAUCIBGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrFO2/c1-12-9(13-2)7-4-3-6(10)5-8(7)11/h3-5,9H,1-2H3.
What are the key properties of 4-bromo-1-(dimethoxymethyl)-2-fluorobenzene?
4-bromo-1-(dimethoxymethyl)-2-fluorobenzene has a molecular weight of 249.08 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(dimethoxymethyl)-2-fluorobenzene is sourced from PubChem (CID 18426821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).