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

C9H10BrFO2 — CID 25189388

IUPAC1-bromo-2-(dimethoxymethyl)-4-fluorobenzene
SMILESCOC(OC)c1cc(F)ccc1Br
InChIInChI=1S/C9H10BrFO2/c1-12-9(13-2)7-5-6(11)3-4-8(7)10/h3-5,9H,1-2H3
InChIKeyQXKYDQAKIKTAMF-UHFFFAOYSA-N
MW249.08 g/mol
LogP2.88
Rot. Bonds3

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

1-bromo-2-(dimethoxymethyl)-4-fluorobenzene (PubChem CID 25189388) has the molecular formula C9H10BrFO2 and a molecular weight of 249.08 g/mol. Its IUPAC name is 1-bromo-2-(dimethoxymethyl)-4-fluorobenzene.

Molecular Properties

Compound Name1-bromo-2-(dimethoxymethyl)-4-fluorobenzene
PubChem CID25189388
Molecular FormulaC9H10BrFO2
Molecular Weight249.08 g/mol
Exact Mass247.98
IUPAC Name1-bromo-2-(dimethoxymethyl)-4-fluorobenzene
SMILESCOC(OC)c1cc(F)ccc1Br
InChIInChI=1S/C9H10BrFO2/c1-12-9(13-2)7-5-6(11)3-4-8(7)10/h3-5,9H,1-2H3
InChIKeyQXKYDQAKIKTAMF-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 1-bromo-2-(dimethoxymethyl)-4-fluorobenzene?
The IUPAC name of 1-bromo-2-(dimethoxymethyl)-4-fluorobenzene (CID 25189388) is 1-bromo-2-(dimethoxymethyl)-4-fluorobenzene.
What is the SMILES notation for 1-bromo-2-(dimethoxymethyl)-4-fluorobenzene?
The canonical SMILES for 1-bromo-2-(dimethoxymethyl)-4-fluorobenzene is COC(OC)c1cc(F)ccc1Br.
What is the InChIKey of 1-bromo-2-(dimethoxymethyl)-4-fluorobenzene?
The InChIKey is QXKYDQAKIKTAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrFO2/c1-12-9(13-2)7-5-6(11)3-4-8(7)10/h3-5,9H,1-2H3.
What are the key properties of 1-bromo-2-(dimethoxymethyl)-4-fluorobenzene?
1-bromo-2-(dimethoxymethyl)-4-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 1-bromo-2-(dimethoxymethyl)-4-fluorobenzene is sourced from PubChem (CID 25189388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).