2-methyl-2-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-1,4-benzoxazine

C13H16F3NO — CID 114494616

IUPAC2-methyl-2-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-1,4-benzoxazine
SMILESCC(C)C1(C)CNc2cc(C(F)(F)F)ccc2O1
InChIInChI=1S/C13H16F3NO/c1-8(2)12(3)7-17-10-6-9(13(14,15)16)4-5-11(10)18-12/h4-6,8,17H,7H2,1-3H3
InChIKeyOEPCMGSIWYCDDY-UHFFFAOYSA-N
MW259.27 g/mol
LogP3.92
Rot. Bonds1

About 2-methyl-2-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-1,4-benzoxazine

2-methyl-2-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-1,4-benzoxazine (PubChem CID 114494616) has the molecular formula C13H16F3NO and a molecular weight of 259.27 g/mol. Its IUPAC name is 2-methyl-2-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name2-methyl-2-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-1,4-benzoxazine
PubChem CID114494616
Molecular FormulaC13H16F3NO
Molecular Weight259.27 g/mol
Exact Mass259.12
IUPAC Name2-methyl-2-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-1,4-benzoxazine
SMILESCC(C)C1(C)CNc2cc(C(F)(F)F)ccc2O1
InChIInChI=1S/C13H16F3NO/c1-8(2)12(3)7-17-10-6-9(13(14,15)16)4-5-11(10)18-12/h4-6,8,17H,7H2,1-3H3
InChIKeyOEPCMGSIWYCDDY-UHFFFAOYSA-N
XLogP3.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-(trifluoromethyl)spiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopentane]
CID 81197670
2-methyl-2-propan-2-yl-3,4-dihydro-1,4-benzoxazine
CID 114494580
2,2-dimethyl-6-(trifluoromethyl)-4H-1,4-benzoxazin-3-one
CID 83397527
7-(trifluoromethyl)spiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclohexane]
CID 115099804
7-(trifluoromethyl)spiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane]
CID 115097115
3,3-dimethyl-7-(trifluoromethyl)-1,2-dihydroquinolin-4-one
CID 19066385
3,3-difluoro-6-(trifluoromethyl)-2,4-dihydro-1H-quinoline
CID 22735233
3,3-dimethyl-7-(trifluoromethyl)-2,4-dihydro-1,4-benzoxazine
CID 115095228
2,6-bis(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 81197834
4-propan-2-yl-6-(trifluoromethyl)spiro[1,2-dihydroquinoxaline-3,1'-cyclobutane]
CID 115097551
N,N-dimethyl-2-[3-methyl-5-(trifluoromethyl)-1,2-dihydroindol-3-yl]ethanamine
CID 166138523
1'-benzyl-7-(trifluoromethyl)spiro[4,5-dihydro-3H-1,5-benzoxazepine-2,4'-piperidine]
CID 72699001

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-1,4-benzoxazine?
The IUPAC name of 2-methyl-2-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-1,4-benzoxazine (CID 114494616) is 2-methyl-2-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-1,4-benzoxazine.
What is the SMILES notation for 2-methyl-2-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-1,4-benzoxazine?
The canonical SMILES for 2-methyl-2-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-1,4-benzoxazine is CC(C)C1(C)CNc2cc(C(F)(F)F)ccc2O1.
What is the InChIKey of 2-methyl-2-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-1,4-benzoxazine?
The InChIKey is OEPCMGSIWYCDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO/c1-8(2)12(3)7-17-10-6-9(13(14,15)16)4-5-11(10)18-12/h4-6,8,17H,7H2,1-3H3.
What are the key properties of 2-methyl-2-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-1,4-benzoxazine?
2-methyl-2-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-1,4-benzoxazine has a molecular weight of 259.27 g/mol, XLogP of 3.92, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-1,4-benzoxazine is sourced from PubChem (CID 114494616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).