ethynyl 2-(2,2,7-trifluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)acetate

C15H8F3NO4 — CID 90206084

IUPACethynyl 2-(2,2,7-trifluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)acetate
SMILESC#CCN1C(=O)C(F)(F)Oc2cc(F)c(CC(=O)OC#C)cc21
InChIInChI=1S/C15H8F3NO4/c1-3-5-19-11-6-9(7-13(20)22-4-2)10(16)8-12(11)23-15(17,18)14(19)21/h1-2,6,8H,5,7H2
InChIKeyPFZIFXXNTZRJGP-UHFFFAOYSA-N
MW323.23 g/mol
LogP1.45
Rot. Bonds3

About ethynyl 2-(2,2,7-trifluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)acetate

ethynyl 2-(2,2,7-trifluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)acetate (PubChem CID 90206084) has the molecular formula C15H8F3NO4 and a molecular weight of 323.23 g/mol. Its IUPAC name is ethynyl 2-(2,2,7-trifluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)acetate.

Molecular Properties

Compound Nameethynyl 2-(2,2,7-trifluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)acetate
PubChem CID90206084
Molecular FormulaC15H8F3NO4
Molecular Weight323.23 g/mol
Exact Mass323.04
IUPAC Nameethynyl 2-(2,2,7-trifluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)acetate
SMILESC#CCN1C(=O)C(F)(F)Oc2cc(F)c(CC(=O)OC#C)cc21
InChIInChI=1S/C15H8F3NO4/c1-3-5-19-11-6-9(7-13(20)22-4-2)10(16)8-12(11)23-15(17,18)14(19)21/h1-2,6,8H,5,7H2
InChIKeyPFZIFXXNTZRJGP-UHFFFAOYSA-N
XLogP1.45
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethynyl 2-(2,2,7-trifluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)acetate?
The IUPAC name of ethynyl 2-(2,2,7-trifluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)acetate (CID 90206084) is ethynyl 2-(2,2,7-trifluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)acetate.
What is the SMILES notation for ethynyl 2-(2,2,7-trifluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)acetate?
The canonical SMILES for ethynyl 2-(2,2,7-trifluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)acetate is C#CCN1C(=O)C(F)(F)Oc2cc(F)c(CC(=O)OC#C)cc21.
What is the InChIKey of ethynyl 2-(2,2,7-trifluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)acetate?
The InChIKey is PFZIFXXNTZRJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F3NO4/c1-3-5-19-11-6-9(7-13(20)22-4-2)10(16)8-12(11)23-15(17,18)14(19)21/h1-2,6,8H,5,7H2.
What are the key properties of ethynyl 2-(2,2,7-trifluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)acetate?
ethynyl 2-(2,2,7-trifluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)acetate has a molecular weight of 323.23 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethynyl 2-(2,2,7-trifluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)acetate is sourced from PubChem (CID 90206084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).