5-bromo-2-propan-2-yl-7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine

C12H13BrF3NO — CID 118325010

IUPAC5-bromo-2-propan-2-yl-7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESCC(C)C1CNc2c(Br)cc(C(F)(F)F)cc2O1
InChIInChI=1S/C12H13BrF3NO/c1-6(2)10-5-17-11-8(13)3-7(12(14,15)16)4-9(11)18-10/h3-4,6,10,17H,5H2,1-2H3
InChIKeyDIJZKJQIRODJGR-UHFFFAOYSA-N
MW324.14 g/mol
LogP4.30
Rot. Bonds1

About 5-bromo-2-propan-2-yl-7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine

5-bromo-2-propan-2-yl-7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 118325010) has the molecular formula C12H13BrF3NO and a molecular weight of 324.14 g/mol. Its IUPAC name is 5-bromo-2-propan-2-yl-7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name5-bromo-2-propan-2-yl-7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID118325010
Molecular FormulaC12H13BrF3NO
Molecular Weight324.14 g/mol
Exact Mass323.01
IUPAC Name5-bromo-2-propan-2-yl-7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESCC(C)C1CNc2c(Br)cc(C(F)(F)F)cc2O1
InChIInChI=1S/C12H13BrF3NO/c1-6(2)10-5-17-11-8(13)3-7(12(14,15)16)4-9(11)18-10/h3-4,6,10,17H,5H2,1-2H3
InChIKeyDIJZKJQIRODJGR-UHFFFAOYSA-N
XLogP4.30
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.14
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-propan-2-yl-7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 5-bromo-2-propan-2-yl-7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine (CID 118325010) is 5-bromo-2-propan-2-yl-7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 5-bromo-2-propan-2-yl-7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 5-bromo-2-propan-2-yl-7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine is CC(C)C1CNc2c(Br)cc(C(F)(F)F)cc2O1.
What is the InChIKey of 5-bromo-2-propan-2-yl-7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is DIJZKJQIRODJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO/c1-6(2)10-5-17-11-8(13)3-7(12(14,15)16)4-9(11)18-10/h3-4,6,10,17H,5H2,1-2H3.
What are the key properties of 5-bromo-2-propan-2-yl-7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine?
5-bromo-2-propan-2-yl-7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 324.14 g/mol, XLogP of 4.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-propan-2-yl-7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 118325010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).