2-(6,6,6-trifluorohexylamino)thieno[2,3-d][1,3]oxazin-4-one

C12H13F3N2O2S — CID 142217560

IUPAC2-(6,6,6-trifluorohexylamino)thieno[2,3-d][1,3]oxazin-4-one
SMILESO=c1oc(NCCCCCC(F)(F)F)nc2sccc12
InChIInChI=1S/C12H13F3N2O2S/c13-12(14,15)5-2-1-3-6-16-11-17-9-8(4-7-20-9)10(18)19-11/h4,7H,1-3,5-6H2,(H,16,17)
InChIKeyNYWBEUFPTIAPOF-UHFFFAOYSA-N
MW306.31 g/mol
LogP3.78
Rot. Bonds6

About 2-(6,6,6-trifluorohexylamino)thieno[2,3-d][1,3]oxazin-4-one

2-(6,6,6-trifluorohexylamino)thieno[2,3-d][1,3]oxazin-4-one (PubChem CID 142217560) has the molecular formula C12H13F3N2O2S and a molecular weight of 306.31 g/mol. Its IUPAC name is 2-(6,6,6-trifluorohexylamino)thieno[2,3-d][1,3]oxazin-4-one.

Molecular Properties

Compound Name2-(6,6,6-trifluorohexylamino)thieno[2,3-d][1,3]oxazin-4-one
PubChem CID142217560
Molecular FormulaC12H13F3N2O2S
Molecular Weight306.31 g/mol
Exact Mass306.06
IUPAC Name2-(6,6,6-trifluorohexylamino)thieno[2,3-d][1,3]oxazin-4-one
SMILESO=c1oc(NCCCCCC(F)(F)F)nc2sccc12
InChIInChI=1S/C12H13F3N2O2S/c13-12(14,15)5-2-1-3-6-16-11-17-9-8(4-7-20-9)10(18)19-11/h4,7H,1-3,5-6H2,(H,16,17)
InChIKeyNYWBEUFPTIAPOF-UHFFFAOYSA-N
XLogP3.78
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6,6,6-trifluorohexylamino)thieno[2,3-d][1,3]oxazin-4-one?
The IUPAC name of 2-(6,6,6-trifluorohexylamino)thieno[2,3-d][1,3]oxazin-4-one (CID 142217560) is 2-(6,6,6-trifluorohexylamino)thieno[2,3-d][1,3]oxazin-4-one.
What is the SMILES notation for 2-(6,6,6-trifluorohexylamino)thieno[2,3-d][1,3]oxazin-4-one?
The canonical SMILES for 2-(6,6,6-trifluorohexylamino)thieno[2,3-d][1,3]oxazin-4-one is O=c1oc(NCCCCCC(F)(F)F)nc2sccc12.
What is the InChIKey of 2-(6,6,6-trifluorohexylamino)thieno[2,3-d][1,3]oxazin-4-one?
The InChIKey is NYWBEUFPTIAPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O2S/c13-12(14,15)5-2-1-3-6-16-11-17-9-8(4-7-20-9)10(18)19-11/h4,7H,1-3,5-6H2,(H,16,17).
What are the key properties of 2-(6,6,6-trifluorohexylamino)thieno[2,3-d][1,3]oxazin-4-one?
2-(6,6,6-trifluorohexylamino)thieno[2,3-d][1,3]oxazin-4-one has a molecular weight of 306.31 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,6,6-trifluorohexylamino)thieno[2,3-d][1,3]oxazin-4-one is sourced from PubChem (CID 142217560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).