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

C8H7BrFNO — CID 116739925

IUPAC7-bromo-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine
SMILESFc1cc2c(cc1Br)OCCN2
InChIInChI=1S/C8H7BrFNO/c9-5-3-8-7(4-6(5)10)11-1-2-12-8/h3-4,11H,1-2H2
InChIKeyHSTYCKSGBYAAAQ-UHFFFAOYSA-N
MW232.05 g/mol
LogP2.39
Rot. Bonds

About 7-bromo-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine

7-bromo-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 116739925) has the molecular formula C8H7BrFNO and a molecular weight of 232.05 g/mol. Its IUPAC name is 7-bromo-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name7-bromo-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID116739925
Molecular FormulaC8H7BrFNO
Molecular Weight232.05 g/mol
Exact Mass230.97
IUPAC Name7-bromo-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine
SMILESFc1cc2c(cc1Br)OCCN2
InChIInChI=1S/C8H7BrFNO/c9-5-3-8-7(4-6(5)10)11-1-2-12-8/h3-4,11H,1-2H2
InChIKeyHSTYCKSGBYAAAQ-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 7-bromo-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 7-bromo-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine (CID 116739925) is 7-bromo-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 7-bromo-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 7-bromo-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine is Fc1cc2c(cc1Br)OCCN2.
What is the InChIKey of 7-bromo-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is HSTYCKSGBYAAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrFNO/c9-5-3-8-7(4-6(5)10)11-1-2-12-8/h3-4,11H,1-2H2.
What are the key properties of 7-bromo-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine?
7-bromo-6-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 7-bromo-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 116739925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).