2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one

C16H16F3N3O4 — CID 137349381

IUPAC2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one
SMILESC[C@@H]1CCC[C@H](C)N1c1nc(=O)c2cc(C(F)(F)F)cc([N+](=O)[O-])c2o1
InChIInChI=1S/C16H16F3N3O4/c1-8-4-3-5-9(2)21(8)15-20-14(23)11-6-10(16(17,18)19)7-12(22(24)25)13(11)26-15/h6-9H,3-5H2,1-2H3/t8-,9+
InChIKeyAFGNZAKVTALLAQ-DTORHVGOSA-N
MW371.32 g/mol
LogP3.88
Rot. Bonds2

About 2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one

2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one (PubChem CID 137349381) has the molecular formula C16H16F3N3O4 and a molecular weight of 371.32 g/mol. Its IUPAC name is 2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one.

Molecular Properties

Compound Name2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one
PubChem CID137349381
Molecular FormulaC16H16F3N3O4
Molecular Weight371.32 g/mol
Exact Mass371.11
IUPAC Name2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one
SMILESC[C@@H]1CCC[C@H](C)N1c1nc(=O)c2cc(C(F)(F)F)cc([N+](=O)[O-])c2o1
InChIInChI=1S/C16H16F3N3O4/c1-8-4-3-5-9(2)21(8)15-20-14(23)11-6-10(16(17,18)19)7-12(22(24)25)13(11)26-15/h6-9H,3-5H2,1-2H3/t8-,9+
InChIKeyAFGNZAKVTALLAQ-DTORHVGOSA-N
XLogP3.88
TPSA89.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one?
The IUPAC name of 2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one (CID 137349381) is 2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one.
What is the SMILES notation for 2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one?
The canonical SMILES for 2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one is C[C@@H]1CCC[C@H](C)N1c1nc(=O)c2cc(C(F)(F)F)cc([N+](=O)[O-])c2o1.
What is the InChIKey of 2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one?
The InChIKey is AFGNZAKVTALLAQ-DTORHVGOSA-N. The full InChI is InChI=1S/C16H16F3N3O4/c1-8-4-3-5-9(2)21(8)15-20-14(23)11-6-10(16(17,18)19)7-12(22(24)25)13(11)26-15/h6-9H,3-5H2,1-2H3/t8-,9+.
What are the key properties of 2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one?
2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one has a molecular weight of 371.32 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one is sourced from PubChem (CID 137349381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).