4-[4-(bromomethyl)-2,6-difluorophenoxy]-1-methylpyrazole

C11H9BrF2N2O — CID 107089221

IUPAC4-[4-(bromomethyl)-2,6-difluorophenoxy]-1-methylpyrazole
SMILESCn1cc(Oc2c(F)cc(CBr)cc2F)cn1
InChIInChI=1S/C11H9BrF2N2O/c1-16-6-8(5-15-16)17-11-9(13)2-7(4-12)3-10(11)14/h2-3,5-6H,4H2,1H3
InChIKeyQNZCTOQBTQXOTP-UHFFFAOYSA-N
MW303.11 g/mol
LogP3.39
Rot. Bonds3

About 4-[4-(bromomethyl)-2,6-difluorophenoxy]-1-methylpyrazole

4-[4-(bromomethyl)-2,6-difluorophenoxy]-1-methylpyrazole (PubChem CID 107089221) has the molecular formula C11H9BrF2N2O and a molecular weight of 303.11 g/mol. Its IUPAC name is 4-[4-(bromomethyl)-2,6-difluorophenoxy]-1-methylpyrazole.

Molecular Properties

Compound Name4-[4-(bromomethyl)-2,6-difluorophenoxy]-1-methylpyrazole
PubChem CID107089221
Molecular FormulaC11H9BrF2N2O
Molecular Weight303.11 g/mol
Exact Mass301.99
IUPAC Name4-[4-(bromomethyl)-2,6-difluorophenoxy]-1-methylpyrazole
SMILESCn1cc(Oc2c(F)cc(CBr)cc2F)cn1
InChIInChI=1S/C11H9BrF2N2O/c1-16-6-8(5-15-16)17-11-9(13)2-7(4-12)3-10(11)14/h2-3,5-6H,4H2,1H3
InChIKeyQNZCTOQBTQXOTP-UHFFFAOYSA-N
XLogP3.39
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.11
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(bromomethyl)-2,6-difluorophenoxy]-1-methylpyrazole?
The IUPAC name of 4-[4-(bromomethyl)-2,6-difluorophenoxy]-1-methylpyrazole (CID 107089221) is 4-[4-(bromomethyl)-2,6-difluorophenoxy]-1-methylpyrazole.
What is the SMILES notation for 4-[4-(bromomethyl)-2,6-difluorophenoxy]-1-methylpyrazole?
The canonical SMILES for 4-[4-(bromomethyl)-2,6-difluorophenoxy]-1-methylpyrazole is Cn1cc(Oc2c(F)cc(CBr)cc2F)cn1.
What is the InChIKey of 4-[4-(bromomethyl)-2,6-difluorophenoxy]-1-methylpyrazole?
The InChIKey is QNZCTOQBTQXOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF2N2O/c1-16-6-8(5-15-16)17-11-9(13)2-7(4-12)3-10(11)14/h2-3,5-6H,4H2,1H3.
What are the key properties of 4-[4-(bromomethyl)-2,6-difluorophenoxy]-1-methylpyrazole?
4-[4-(bromomethyl)-2,6-difluorophenoxy]-1-methylpyrazole has a molecular weight of 303.11 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(bromomethyl)-2,6-difluorophenoxy]-1-methylpyrazole is sourced from PubChem (CID 107089221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).