2,2,3-trimethyl-7-(trifluoromethyl)-3,4-dihydro-1,4-benzoxazine

C12H14F3NO — CID 118325078

IUPAC2,2,3-trimethyl-7-(trifluoromethyl)-3,4-dihydro-1,4-benzoxazine
SMILESCC1Nc2ccc(C(F)(F)F)cc2OC1(C)C
InChIInChI=1S/C12H14F3NO/c1-7-11(2,3)17-10-6-8(12(13,14)15)4-5-9(10)16-7/h4-7,16H,1-3H3
InChIKeyNDQGUJGTHAJSBC-UHFFFAOYSA-N
MW245.24 g/mol
LogP3.68
Rot. Bonds

About 2,2,3-trimethyl-7-(trifluoromethyl)-3,4-dihydro-1,4-benzoxazine

2,2,3-trimethyl-7-(trifluoromethyl)-3,4-dihydro-1,4-benzoxazine (PubChem CID 118325078) has the molecular formula C12H14F3NO and a molecular weight of 245.24 g/mol. Its IUPAC name is 2,2,3-trimethyl-7-(trifluoromethyl)-3,4-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name2,2,3-trimethyl-7-(trifluoromethyl)-3,4-dihydro-1,4-benzoxazine
PubChem CID118325078
Molecular FormulaC12H14F3NO
Molecular Weight245.24 g/mol
Exact Mass245.10
IUPAC Name2,2,3-trimethyl-7-(trifluoromethyl)-3,4-dihydro-1,4-benzoxazine
SMILESCC1Nc2ccc(C(F)(F)F)cc2OC1(C)C
InChIInChI=1S/C12H14F3NO/c1-7-11(2,3)17-10-6-8(12(13,14)15)4-5-9(10)16-7/h4-7,16H,1-3H3
InChIKeyNDQGUJGTHAJSBC-UHFFFAOYSA-N
XLogP3.68
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethyl-7-(trifluoromethyl)-3,4-dihydro-1,4-benzoxazine?
The IUPAC name of 2,2,3-trimethyl-7-(trifluoromethyl)-3,4-dihydro-1,4-benzoxazine (CID 118325078) is 2,2,3-trimethyl-7-(trifluoromethyl)-3,4-dihydro-1,4-benzoxazine.
What is the SMILES notation for 2,2,3-trimethyl-7-(trifluoromethyl)-3,4-dihydro-1,4-benzoxazine?
The canonical SMILES for 2,2,3-trimethyl-7-(trifluoromethyl)-3,4-dihydro-1,4-benzoxazine is CC1Nc2ccc(C(F)(F)F)cc2OC1(C)C.
What is the InChIKey of 2,2,3-trimethyl-7-(trifluoromethyl)-3,4-dihydro-1,4-benzoxazine?
The InChIKey is NDQGUJGTHAJSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO/c1-7-11(2,3)17-10-6-8(12(13,14)15)4-5-9(10)16-7/h4-7,16H,1-3H3.
What are the key properties of 2,2,3-trimethyl-7-(trifluoromethyl)-3,4-dihydro-1,4-benzoxazine?
2,2,3-trimethyl-7-(trifluoromethyl)-3,4-dihydro-1,4-benzoxazine has a molecular weight of 245.24 g/mol, XLogP of 3.68, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyl-7-(trifluoromethyl)-3,4-dihydro-1,4-benzoxazine is sourced from PubChem (CID 118325078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).