2-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine

C13H14F3N3O — CID 11044324

IUPAC2-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine
SMILESCN1CC(C2=NCCN2)Oc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C13H14F3N3O/c1-19-7-11(12-17-4-5-18-12)20-10-3-2-8(6-9(10)19)13(14,15)16/h2-3,6,11H,4-5,7H2,1H3,(H,17,18)
InChIKeyGQYXXZQBDSGBQZ-UHFFFAOYSA-N
MW285.27 g/mol
LogP1.90
Rot. Bonds1

About 2-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine

2-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 11044324) has the molecular formula C13H14F3N3O and a molecular weight of 285.27 g/mol. Its IUPAC name is 2-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name2-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine
PubChem CID11044324
Molecular FormulaC13H14F3N3O
Molecular Weight285.27 g/mol
Exact Mass285.11
IUPAC Name2-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine
SMILESCN1CC(C2=NCCN2)Oc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C13H14F3N3O/c1-19-7-11(12-17-4-5-18-12)20-10-3-2-8(6-9(10)19)13(14,15)16/h2-3,6,11H,4-5,7H2,1H3,(H,17,18)
InChIKeyGQYXXZQBDSGBQZ-UHFFFAOYSA-N
XLogP1.90
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 2-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine (CID 11044324) is 2-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 2-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 2-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine is CN1CC(C2=NCCN2)Oc2ccc(C(F)(F)F)cc21.
What is the InChIKey of 2-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine?
The InChIKey is GQYXXZQBDSGBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O/c1-19-7-11(12-17-4-5-18-12)20-10-3-2-8(6-9(10)19)13(14,15)16/h2-3,6,11H,4-5,7H2,1H3,(H,17,18).
What are the key properties of 2-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine?
2-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 285.27 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 11044324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).