2-(5-bromo-2-fluorophenyl)-6-methyl-3,4-dihydro-2H-1,4-benzoxazine

C15H13BrFNO — CID 82971062

IUPAC2-(5-bromo-2-fluorophenyl)-6-methyl-3,4-dihydro-2H-1,4-benzoxazine
SMILESCc1ccc2c(c1)NCC(c1cc(Br)ccc1F)O2
InChIInChI=1S/C15H13BrFNO/c1-9-2-5-14-13(6-9)18-8-15(19-14)11-7-10(16)3-4-12(11)17/h2-7,15,18H,8H2,1H3
InChIKeyZLJNZLQJMOSNKI-UHFFFAOYSA-N
MW322.18 g/mol
LogP4.44
Rot. Bonds1

About 2-(5-bromo-2-fluorophenyl)-6-methyl-3,4-dihydro-2H-1,4-benzoxazine

2-(5-bromo-2-fluorophenyl)-6-methyl-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 82971062) has the molecular formula C15H13BrFNO and a molecular weight of 322.18 g/mol. Its IUPAC name is 2-(5-bromo-2-fluorophenyl)-6-methyl-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name2-(5-bromo-2-fluorophenyl)-6-methyl-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID82971062
Molecular FormulaC15H13BrFNO
Molecular Weight322.18 g/mol
Exact Mass321.02
IUPAC Name2-(5-bromo-2-fluorophenyl)-6-methyl-3,4-dihydro-2H-1,4-benzoxazine
SMILESCc1ccc2c(c1)NCC(c1cc(Br)ccc1F)O2
InChIInChI=1S/C15H13BrFNO/c1-9-2-5-14-13(6-9)18-8-15(19-14)11-7-10(16)3-4-12(11)17/h2-7,15,18H,8H2,1H3
InChIKeyZLJNZLQJMOSNKI-UHFFFAOYSA-N
XLogP4.44
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.18
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-fluorophenyl)-6-methyl-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 2-(5-bromo-2-fluorophenyl)-6-methyl-3,4-dihydro-2H-1,4-benzoxazine (CID 82971062) is 2-(5-bromo-2-fluorophenyl)-6-methyl-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 2-(5-bromo-2-fluorophenyl)-6-methyl-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 2-(5-bromo-2-fluorophenyl)-6-methyl-3,4-dihydro-2H-1,4-benzoxazine is Cc1ccc2c(c1)NCC(c1cc(Br)ccc1F)O2.
What is the InChIKey of 2-(5-bromo-2-fluorophenyl)-6-methyl-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is ZLJNZLQJMOSNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO/c1-9-2-5-14-13(6-9)18-8-15(19-14)11-7-10(16)3-4-12(11)17/h2-7,15,18H,8H2,1H3.
What are the key properties of 2-(5-bromo-2-fluorophenyl)-6-methyl-3,4-dihydro-2H-1,4-benzoxazine?
2-(5-bromo-2-fluorophenyl)-6-methyl-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 322.18 g/mol, XLogP of 4.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-fluorophenyl)-6-methyl-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 82971062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).