1-bromo-5-fluoro-3-methoxy-2,4-dimethylbenzene

C9H10BrFO — CID 84696330

IUPAC1-bromo-5-fluoro-3-methoxy-2,4-dimethylbenzene
SMILESCOc1c(C)c(F)cc(Br)c1C
InChIInChI=1S/C9H10BrFO/c1-5-7(10)4-8(11)6(2)9(5)12-3/h4H,1-3H3
InChIKeyNYHAQFCDFIHEFN-UHFFFAOYSA-N
MW233.08 g/mol
LogP3.21
Rot. Bonds1

About 1-bromo-5-fluoro-3-methoxy-2,4-dimethylbenzene

1-bromo-5-fluoro-3-methoxy-2,4-dimethylbenzene (PubChem CID 84696330) has the molecular formula C9H10BrFO and a molecular weight of 233.08 g/mol. Its IUPAC name is 1-bromo-5-fluoro-3-methoxy-2,4-dimethylbenzene.

Molecular Properties

Compound Name1-bromo-5-fluoro-3-methoxy-2,4-dimethylbenzene
PubChem CID84696330
Molecular FormulaC9H10BrFO
Molecular Weight233.08 g/mol
Exact Mass231.99
IUPAC Name1-bromo-5-fluoro-3-methoxy-2,4-dimethylbenzene
SMILESCOc1c(C)c(F)cc(Br)c1C
InChIInChI=1S/C9H10BrFO/c1-5-7(10)4-8(11)6(2)9(5)12-3/h4H,1-3H3
InChIKeyNYHAQFCDFIHEFN-UHFFFAOYSA-N
XLogP3.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.08
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-fluoro-3-methoxy-2,4-dimethylbenzene?
The IUPAC name of 1-bromo-5-fluoro-3-methoxy-2,4-dimethylbenzene (CID 84696330) is 1-bromo-5-fluoro-3-methoxy-2,4-dimethylbenzene.
What is the SMILES notation for 1-bromo-5-fluoro-3-methoxy-2,4-dimethylbenzene?
The canonical SMILES for 1-bromo-5-fluoro-3-methoxy-2,4-dimethylbenzene is COc1c(C)c(F)cc(Br)c1C.
What is the InChIKey of 1-bromo-5-fluoro-3-methoxy-2,4-dimethylbenzene?
The InChIKey is NYHAQFCDFIHEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrFO/c1-5-7(10)4-8(11)6(2)9(5)12-3/h4H,1-3H3.
What are the key properties of 1-bromo-5-fluoro-3-methoxy-2,4-dimethylbenzene?
1-bromo-5-fluoro-3-methoxy-2,4-dimethylbenzene has a molecular weight of 233.08 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-fluoro-3-methoxy-2,4-dimethylbenzene is sourced from PubChem (CID 84696330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).