6-bromo-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine

C11H13BrFNO — CID 139390080

IUPAC6-bromo-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
SMILESCC(C)N1CCOc2c(F)cc(Br)cc21
InChIInChI=1S/C11H13BrFNO/c1-7(2)14-3-4-15-11-9(13)5-8(12)6-10(11)14/h5-7H,3-4H2,1-2H3
InChIKeyHZBXHZHGDSZTDK-UHFFFAOYSA-N
MW274.13 g/mol
LogP3.20
Rot. Bonds1

About 6-bromo-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine

6-bromo-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine (PubChem CID 139390080) has the molecular formula C11H13BrFNO and a molecular weight of 274.13 g/mol. Its IUPAC name is 6-bromo-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name6-bromo-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
PubChem CID139390080
Molecular FormulaC11H13BrFNO
Molecular Weight274.13 g/mol
Exact Mass273.02
IUPAC Name6-bromo-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
SMILESCC(C)N1CCOc2c(F)cc(Br)cc21
InChIInChI=1S/C11H13BrFNO/c1-7(2)14-3-4-15-11-9(13)5-8(12)6-10(11)14/h5-7H,3-4H2,1-2H3
InChIKeyHZBXHZHGDSZTDK-UHFFFAOYSA-N
XLogP3.20
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.13
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 6-bromo-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine (CID 139390080) is 6-bromo-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 6-bromo-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 6-bromo-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine is CC(C)N1CCOc2c(F)cc(Br)cc21.
What is the InChIKey of 6-bromo-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is HZBXHZHGDSZTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO/c1-7(2)14-3-4-15-11-9(13)5-8(12)6-10(11)14/h5-7H,3-4H2,1-2H3.
What are the key properties of 6-bromo-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine?
6-bromo-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 274.13 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 139390080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).