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

C11H12F3NO — CID 115095228

IUPAC3,3-dimethyl-7-(trifluoromethyl)-2,4-dihydro-1,4-benzoxazine
SMILESCC1(C)COc2cc(C(F)(F)F)ccc2N1
InChIInChI=1S/C11H12F3NO/c1-10(2)6-16-9-5-7(11(12,13)14)3-4-8(9)15-10/h3-5,15H,6H2,1-2H3
InChIKeyVTJRBJWTQFDOJP-UHFFFAOYSA-N
MW231.22 g/mol
LogP3.29
Rot. Bonds

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

3,3-dimethyl-7-(trifluoromethyl)-2,4-dihydro-1,4-benzoxazine (PubChem CID 115095228) has the molecular formula C11H12F3NO and a molecular weight of 231.22 g/mol. Its IUPAC name is 3,3-dimethyl-7-(trifluoromethyl)-2,4-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name3,3-dimethyl-7-(trifluoromethyl)-2,4-dihydro-1,4-benzoxazine
PubChem CID115095228
Molecular FormulaC11H12F3NO
Molecular Weight231.22 g/mol
Exact Mass231.09
IUPAC Name3,3-dimethyl-7-(trifluoromethyl)-2,4-dihydro-1,4-benzoxazine
SMILESCC1(C)COc2cc(C(F)(F)F)ccc2N1
InChIInChI=1S/C11H12F3NO/c1-10(2)6-16-9-5-7(11(12,13)14)3-4-8(9)15-10/h3-5,15H,6H2,1-2H3
InChIKeyVTJRBJWTQFDOJP-UHFFFAOYSA-N
XLogP3.29
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,3,7-trimethyl-2,4-dihydro-1,4-benzoxazine
CID 84618421
3,3-dimethyl-2,4-dihydro-1,4-benzoxazin-7-amine
CID 84618446
3,3-dimethyl-2,4-dihydro-1,4-benzoxazine;ethane
CID 142860963
2,2-dimethyl-7-(trifluoromethyl)-3,5-dihydro-1H-1,5-benzodiazepin-4-one
CID 115502340
7-(trifluoromethyl)spiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane]
CID 115097115
2,2,3-trimethyl-7-(trifluoromethyl)-3,4-dihydro-1,4-benzoxazine
CID 118325078
7-(trifluoromethyl)spiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclohexane]
CID 115099804
7-(trifluoromethyl)spiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopropane]-4-one
CID 115099119
2-methyl-2-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-1,4-benzoxazine
CID 114494616
3,3-difluoro-7-(trifluoromethyl)-2,4-dihydrochromene-4-carbaldehyde
CID 174668791
7-(trifluoromethyl)spiro[2,4-dihydro-1H-quinoxaline-3,1'-cyclohexane]
CID 115502365
4,4-dimethyl-6-(trifluoromethyl)-2,3-dihydro-1H-quinoline
CID 105486439

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-7-(trifluoromethyl)-2,4-dihydro-1,4-benzoxazine?
The IUPAC name of 3,3-dimethyl-7-(trifluoromethyl)-2,4-dihydro-1,4-benzoxazine (CID 115095228) is 3,3-dimethyl-7-(trifluoromethyl)-2,4-dihydro-1,4-benzoxazine.
What is the SMILES notation for 3,3-dimethyl-7-(trifluoromethyl)-2,4-dihydro-1,4-benzoxazine?
The canonical SMILES for 3,3-dimethyl-7-(trifluoromethyl)-2,4-dihydro-1,4-benzoxazine is CC1(C)COc2cc(C(F)(F)F)ccc2N1.
What is the InChIKey of 3,3-dimethyl-7-(trifluoromethyl)-2,4-dihydro-1,4-benzoxazine?
The InChIKey is VTJRBJWTQFDOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO/c1-10(2)6-16-9-5-7(11(12,13)14)3-4-8(9)15-10/h3-5,15H,6H2,1-2H3.
What are the key properties of 3,3-dimethyl-7-(trifluoromethyl)-2,4-dihydro-1,4-benzoxazine?
3,3-dimethyl-7-(trifluoromethyl)-2,4-dihydro-1,4-benzoxazine has a molecular weight of 231.22 g/mol, XLogP of 3.29, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-7-(trifluoromethyl)-2,4-dihydro-1,4-benzoxazine is sourced from PubChem (CID 115095228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).