6-bromo-5-fluoro-3,4-dihydro-2H-1,4-benzoxazine

C8H7BrFNO — CID 59578652

IUPAC6-bromo-5-fluoro-3,4-dihydro-2H-1,4-benzoxazine
SMILESFc1c(Br)ccc2c1NCCO2
InChIInChI=1S/C8H7BrFNO/c9-5-1-2-6-8(7(5)10)11-3-4-12-6/h1-2,11H,3-4H2
InChIKeyACJRNDHFPAAKEV-UHFFFAOYSA-N
MW232.05 g/mol
LogP2.39
Rot. Bonds

About 6-bromo-5-fluoro-3,4-dihydro-2H-1,4-benzoxazine

6-bromo-5-fluoro-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 59578652) has the molecular formula C8H7BrFNO and a molecular weight of 232.05 g/mol. Its IUPAC name is 6-bromo-5-fluoro-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name6-bromo-5-fluoro-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID59578652
Molecular FormulaC8H7BrFNO
Molecular Weight232.05 g/mol
Exact Mass230.97
IUPAC Name6-bromo-5-fluoro-3,4-dihydro-2H-1,4-benzoxazine
SMILESFc1c(Br)ccc2c1NCCO2
InChIInChI=1S/C8H7BrFNO/c9-5-1-2-6-8(7(5)10)11-3-4-12-6/h1-2,11H,3-4H2
InChIKeyACJRNDHFPAAKEV-UHFFFAOYSA-N
XLogP2.39
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.05
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-fluoro-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 6-bromo-5-fluoro-3,4-dihydro-2H-1,4-benzoxazine (CID 59578652) is 6-bromo-5-fluoro-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 6-bromo-5-fluoro-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 6-bromo-5-fluoro-3,4-dihydro-2H-1,4-benzoxazine is Fc1c(Br)ccc2c1NCCO2.
What is the InChIKey of 6-bromo-5-fluoro-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is ACJRNDHFPAAKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrFNO/c9-5-1-2-6-8(7(5)10)11-3-4-12-6/h1-2,11H,3-4H2.
What are the key properties of 6-bromo-5-fluoro-3,4-dihydro-2H-1,4-benzoxazine?
6-bromo-5-fluoro-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 232.05 g/mol, XLogP of 2.39, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-fluoro-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 59578652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).