(2,2,2-trifluoroacetyl) 3-morpholin-3-ylbenzoate

C13H12F3NO4 — CID 89477811

IUPAC(2,2,2-trifluoroacetyl) 3-morpholin-3-ylbenzoate
SMILESO=C(OC(=O)C(F)(F)F)c1cccc(C2COCCN2)c1
InChIInChI=1S/C13H12F3NO4/c14-13(15,16)12(19)21-11(18)9-3-1-2-8(6-9)10-7-20-5-4-17-10/h1-3,6,10,17H,4-5,7H2
InChIKeyHXGCVWIHVFGGKH-UHFFFAOYSA-N
MW303.24 g/mol
LogP1.59
Rot. Bonds2

About (2,2,2-trifluoroacetyl) 3-morpholin-3-ylbenzoate

(2,2,2-trifluoroacetyl) 3-morpholin-3-ylbenzoate (PubChem CID 89477811) has the molecular formula C13H12F3NO4 and a molecular weight of 303.24 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-morpholin-3-ylbenzoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 3-morpholin-3-ylbenzoate
PubChem CID89477811
Molecular FormulaC13H12F3NO4
Molecular Weight303.24 g/mol
Exact Mass303.07
IUPAC Name(2,2,2-trifluoroacetyl) 3-morpholin-3-ylbenzoate
SMILESO=C(OC(=O)C(F)(F)F)c1cccc(C2COCCN2)c1
InChIInChI=1S/C13H12F3NO4/c14-13(15,16)12(19)21-11(18)9-3-1-2-8(6-9)10-7-20-5-4-17-10/h1-3,6,10,17H,4-5,7H2
InChIKeyHXGCVWIHVFGGKH-UHFFFAOYSA-N
XLogP1.59
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-morpholin-3-ylbenzoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 3-morpholin-3-ylbenzoate (CID 89477811) is (2,2,2-trifluoroacetyl) 3-morpholin-3-ylbenzoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-morpholin-3-ylbenzoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 3-morpholin-3-ylbenzoate is O=C(OC(=O)C(F)(F)F)c1cccc(C2COCCN2)c1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 3-morpholin-3-ylbenzoate?
The InChIKey is HXGCVWIHVFGGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO4/c14-13(15,16)12(19)21-11(18)9-3-1-2-8(6-9)10-7-20-5-4-17-10/h1-3,6,10,17H,4-5,7H2.
What are the key properties of (2,2,2-trifluoroacetyl) 3-morpholin-3-ylbenzoate?
(2,2,2-trifluoroacetyl) 3-morpholin-3-ylbenzoate has a molecular weight of 303.24 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 3-morpholin-3-ylbenzoate is sourced from PubChem (CID 89477811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).