3-bromo-6,6-difluoro-2-(4-fluorophenyl)-4,7-dihydropyrazolo[5,1-c][1,4]oxazine

C12H8BrF3N2O — CID 169305930

IUPAC3-bromo-6,6-difluoro-2-(4-fluorophenyl)-4,7-dihydropyrazolo[5,1-c][1,4]oxazine
SMILESFc1ccc(-c2nn3c(c2Br)COC(F)(F)C3)cc1
InChIInChI=1S/C12H8BrF3N2O/c13-10-9-5-19-12(15,16)6-18(9)17-11(10)7-1-3-8(14)4-2-7/h1-4H,5-6H2
InChIKeyQNMJSVINIIMARJ-UHFFFAOYSA-N
MW333.11 g/mol
LogP3.57
Rot. Bonds1

About 3-bromo-6,6-difluoro-2-(4-fluorophenyl)-4,7-dihydropyrazolo[5,1-c][1,4]oxazine

3-bromo-6,6-difluoro-2-(4-fluorophenyl)-4,7-dihydropyrazolo[5,1-c][1,4]oxazine (PubChem CID 169305930) has the molecular formula C12H8BrF3N2O and a molecular weight of 333.11 g/mol. Its IUPAC name is 3-bromo-6,6-difluoro-2-(4-fluorophenyl)-4,7-dihydropyrazolo[5,1-c][1,4]oxazine.

Molecular Properties

Compound Name3-bromo-6,6-difluoro-2-(4-fluorophenyl)-4,7-dihydropyrazolo[5,1-c][1,4]oxazine
PubChem CID169305930
Molecular FormulaC12H8BrF3N2O
Molecular Weight333.11 g/mol
Exact Mass331.98
IUPAC Name3-bromo-6,6-difluoro-2-(4-fluorophenyl)-4,7-dihydropyrazolo[5,1-c][1,4]oxazine
SMILESFc1ccc(-c2nn3c(c2Br)COC(F)(F)C3)cc1
InChIInChI=1S/C12H8BrF3N2O/c13-10-9-5-19-12(15,16)6-18(9)17-11(10)7-1-3-8(14)4-2-7/h1-4H,5-6H2
InChIKeyQNMJSVINIIMARJ-UHFFFAOYSA-N
XLogP3.57
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.11
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6,6-difluoro-2-(4-fluorophenyl)-4,7-dihydropyrazolo[5,1-c][1,4]oxazine?
The IUPAC name of 3-bromo-6,6-difluoro-2-(4-fluorophenyl)-4,7-dihydropyrazolo[5,1-c][1,4]oxazine (CID 169305930) is 3-bromo-6,6-difluoro-2-(4-fluorophenyl)-4,7-dihydropyrazolo[5,1-c][1,4]oxazine.
What is the SMILES notation for 3-bromo-6,6-difluoro-2-(4-fluorophenyl)-4,7-dihydropyrazolo[5,1-c][1,4]oxazine?
The canonical SMILES for 3-bromo-6,6-difluoro-2-(4-fluorophenyl)-4,7-dihydropyrazolo[5,1-c][1,4]oxazine is Fc1ccc(-c2nn3c(c2Br)COC(F)(F)C3)cc1.
What is the InChIKey of 3-bromo-6,6-difluoro-2-(4-fluorophenyl)-4,7-dihydropyrazolo[5,1-c][1,4]oxazine?
The InChIKey is QNMJSVINIIMARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF3N2O/c13-10-9-5-19-12(15,16)6-18(9)17-11(10)7-1-3-8(14)4-2-7/h1-4H,5-6H2.
What are the key properties of 3-bromo-6,6-difluoro-2-(4-fluorophenyl)-4,7-dihydropyrazolo[5,1-c][1,4]oxazine?
3-bromo-6,6-difluoro-2-(4-fluorophenyl)-4,7-dihydropyrazolo[5,1-c][1,4]oxazine has a molecular weight of 333.11 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6,6-difluoro-2-(4-fluorophenyl)-4,7-dihydropyrazolo[5,1-c][1,4]oxazine is sourced from PubChem (CID 169305930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).