5-bromo-2,2,4-trimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazine

C12H13BrF3NO — CID 118325360

IUPAC5-bromo-2,2,4-trimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazine
SMILESCN1CC(C)(C)Oc2cc(C(F)(F)F)cc(Br)c21
InChIInChI=1S/C12H13BrF3NO/c1-11(2)6-17(3)10-8(13)4-7(12(14,15)16)5-9(10)18-11/h4-5H,6H2,1-3H3
InChIKeyBQHSIRFCUIMAFX-UHFFFAOYSA-N
MW324.14 g/mol
LogP4.08
Rot. Bonds

About 5-bromo-2,2,4-trimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazine

5-bromo-2,2,4-trimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazine (PubChem CID 118325360) has the molecular formula C12H13BrF3NO and a molecular weight of 324.14 g/mol. Its IUPAC name is 5-bromo-2,2,4-trimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazine.

Molecular Properties

Compound Name5-bromo-2,2,4-trimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazine
PubChem CID118325360
Molecular FormulaC12H13BrF3NO
Molecular Weight324.14 g/mol
Exact Mass323.01
IUPAC Name5-bromo-2,2,4-trimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazine
SMILESCN1CC(C)(C)Oc2cc(C(F)(F)F)cc(Br)c21
InChIInChI=1S/C12H13BrF3NO/c1-11(2)6-17(3)10-8(13)4-7(12(14,15)16)5-9(10)18-11/h4-5H,6H2,1-3H3
InChIKeyBQHSIRFCUIMAFX-UHFFFAOYSA-N
XLogP4.08
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.14
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,2,4-trimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazine?
The IUPAC name of 5-bromo-2,2,4-trimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazine (CID 118325360) is 5-bromo-2,2,4-trimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazine.
What is the SMILES notation for 5-bromo-2,2,4-trimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazine?
The canonical SMILES for 5-bromo-2,2,4-trimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazine is CN1CC(C)(C)Oc2cc(C(F)(F)F)cc(Br)c21.
What is the InChIKey of 5-bromo-2,2,4-trimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazine?
The InChIKey is BQHSIRFCUIMAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO/c1-11(2)6-17(3)10-8(13)4-7(12(14,15)16)5-9(10)18-11/h4-5H,6H2,1-3H3.
What are the key properties of 5-bromo-2,2,4-trimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazine?
5-bromo-2,2,4-trimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazine has a molecular weight of 324.14 g/mol, XLogP of 4.08, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,2,4-trimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazine is sourced from PubChem (CID 118325360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).