3-[(3-bromo-4-fluorophenoxy)methyl]-1-methylpyrazole

C11H10BrFN2O — CID 83236272

IUPAC3-[(3-bromo-4-fluorophenoxy)methyl]-1-methylpyrazole
SMILESCn1ccc(COc2ccc(F)c(Br)c2)n1
InChIInChI=1S/C11H10BrFN2O/c1-15-5-4-8(14-15)7-16-9-2-3-11(13)10(12)6-9/h2-6H,7H2,1H3
InChIKeyRRWUBVGMPIRYER-UHFFFAOYSA-N
MW285.12 g/mol
LogP2.90
Rot. Bonds3

About 3-[(3-bromo-4-fluorophenoxy)methyl]-1-methylpyrazole

3-[(3-bromo-4-fluorophenoxy)methyl]-1-methylpyrazole (PubChem CID 83236272) has the molecular formula C11H10BrFN2O and a molecular weight of 285.12 g/mol. Its IUPAC name is 3-[(3-bromo-4-fluorophenoxy)methyl]-1-methylpyrazole.

Molecular Properties

Compound Name3-[(3-bromo-4-fluorophenoxy)methyl]-1-methylpyrazole
PubChem CID83236272
Molecular FormulaC11H10BrFN2O
Molecular Weight285.12 g/mol
Exact Mass284.00
IUPAC Name3-[(3-bromo-4-fluorophenoxy)methyl]-1-methylpyrazole
SMILESCn1ccc(COc2ccc(F)c(Br)c2)n1
InChIInChI=1S/C11H10BrFN2O/c1-15-5-4-8(14-15)7-16-9-2-3-11(13)10(12)6-9/h2-6H,7H2,1H3
InChIKeyRRWUBVGMPIRYER-UHFFFAOYSA-N
XLogP2.90
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.12
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-fluorophenoxy)methyl]-1-methylpyrazole?
The IUPAC name of 3-[(3-bromo-4-fluorophenoxy)methyl]-1-methylpyrazole (CID 83236272) is 3-[(3-bromo-4-fluorophenoxy)methyl]-1-methylpyrazole.
What is the SMILES notation for 3-[(3-bromo-4-fluorophenoxy)methyl]-1-methylpyrazole?
The canonical SMILES for 3-[(3-bromo-4-fluorophenoxy)methyl]-1-methylpyrazole is Cn1ccc(COc2ccc(F)c(Br)c2)n1.
What is the InChIKey of 3-[(3-bromo-4-fluorophenoxy)methyl]-1-methylpyrazole?
The InChIKey is RRWUBVGMPIRYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFN2O/c1-15-5-4-8(14-15)7-16-9-2-3-11(13)10(12)6-9/h2-6H,7H2,1H3.
What are the key properties of 3-[(3-bromo-4-fluorophenoxy)methyl]-1-methylpyrazole?
3-[(3-bromo-4-fluorophenoxy)methyl]-1-methylpyrazole has a molecular weight of 285.12 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-fluorophenoxy)methyl]-1-methylpyrazole is sourced from PubChem (CID 83236272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).