5-bromo-3-ethyl-2-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine

C11H11BrF3NO — CID 126644644

IUPAC5-bromo-3-ethyl-2-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESCCC1Nc2c(Br)cccc2OC1C(F)(F)F
InChIInChI=1S/C11H11BrF3NO/c1-2-7-10(11(13,14)15)17-8-5-3-4-6(12)9(8)16-7/h3-5,7,10,16H,2H2,1H3
InChIKeyFAJZGTVEUZFYLZ-UHFFFAOYSA-N
MW310.11 g/mol
LogP3.96
Rot. Bonds1

About 5-bromo-3-ethyl-2-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine

5-bromo-3-ethyl-2-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 126644644) has the molecular formula C11H11BrF3NO and a molecular weight of 310.11 g/mol. Its IUPAC name is 5-bromo-3-ethyl-2-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name5-bromo-3-ethyl-2-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID126644644
Molecular FormulaC11H11BrF3NO
Molecular Weight310.11 g/mol
Exact Mass309.00
IUPAC Name5-bromo-3-ethyl-2-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESCCC1Nc2c(Br)cccc2OC1C(F)(F)F
InChIInChI=1S/C11H11BrF3NO/c1-2-7-10(11(13,14)15)17-8-5-3-4-6(12)9(8)16-7/h3-5,7,10,16H,2H2,1H3
InChIKeyFAJZGTVEUZFYLZ-UHFFFAOYSA-N
XLogP3.96
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.11
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-ethyl-2-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 5-bromo-3-ethyl-2-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine (CID 126644644) is 5-bromo-3-ethyl-2-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 5-bromo-3-ethyl-2-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 5-bromo-3-ethyl-2-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine is CCC1Nc2c(Br)cccc2OC1C(F)(F)F.
What is the InChIKey of 5-bromo-3-ethyl-2-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is FAJZGTVEUZFYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3NO/c1-2-7-10(11(13,14)15)17-8-5-3-4-6(12)9(8)16-7/h3-5,7,10,16H,2H2,1H3.
What are the key properties of 5-bromo-3-ethyl-2-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine?
5-bromo-3-ethyl-2-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 310.11 g/mol, XLogP of 3.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-ethyl-2-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 126644644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).