(2-methyl-N-(2,2,2-trifluoroacetyl)oxyanilino) 2,2,2-trifluoroacetate

C11H7F6NO4 — CID 563410

IUPAC(2-methyl-N-(2,2,2-trifluoroacetyl)oxyanilino) 2,2,2-trifluoroacetate
SMILESCc1ccccc1N(OC(=O)C(F)(F)F)OC(=O)C(F)(F)F
InChIInChI=1S/C11H7F6NO4/c1-6-4-2-3-5-7(6)18(21-8(19)10(12,13)14)22-9(20)11(15,16)17/h2-5H,1H3
InChIKeyBVEWUFMNUJPLCU-UHFFFAOYSA-N
MW331.17 g/mol
LogP2.84
Rot. Bonds3

About (2-methyl-N-(2,2,2-trifluoroacetyl)oxyanilino) 2,2,2-trifluoroacetate

(2-methyl-N-(2,2,2-trifluoroacetyl)oxyanilino) 2,2,2-trifluoroacetate (PubChem CID 563410) has the molecular formula C11H7F6NO4 and a molecular weight of 331.17 g/mol. Its IUPAC name is (2-methyl-N-(2,2,2-trifluoroacetyl)oxyanilino) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2-methyl-N-(2,2,2-trifluoroacetyl)oxyanilino) 2,2,2-trifluoroacetate
PubChem CID563410
Molecular FormulaC11H7F6NO4
Molecular Weight331.17 g/mol
Exact Mass331.03
IUPAC Name(2-methyl-N-(2,2,2-trifluoroacetyl)oxyanilino) 2,2,2-trifluoroacetate
SMILESCc1ccccc1N(OC(=O)C(F)(F)F)OC(=O)C(F)(F)F
InChIInChI=1S/C11H7F6NO4/c1-6-4-2-3-5-7(6)18(21-8(19)10(12,13)14)22-9(20)11(15,16)17/h2-5H,1H3
InChIKeyBVEWUFMNUJPLCU-UHFFFAOYSA-N
XLogP2.84
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-N-(2,2,2-trifluoroacetyl)oxyanilino) 2,2,2-trifluoroacetate?
The IUPAC name of (2-methyl-N-(2,2,2-trifluoroacetyl)oxyanilino) 2,2,2-trifluoroacetate (CID 563410) is (2-methyl-N-(2,2,2-trifluoroacetyl)oxyanilino) 2,2,2-trifluoroacetate.
What is the SMILES notation for (2-methyl-N-(2,2,2-trifluoroacetyl)oxyanilino) 2,2,2-trifluoroacetate?
The canonical SMILES for (2-methyl-N-(2,2,2-trifluoroacetyl)oxyanilino) 2,2,2-trifluoroacetate is Cc1ccccc1N(OC(=O)C(F)(F)F)OC(=O)C(F)(F)F.
What is the InChIKey of (2-methyl-N-(2,2,2-trifluoroacetyl)oxyanilino) 2,2,2-trifluoroacetate?
The InChIKey is BVEWUFMNUJPLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F6NO4/c1-6-4-2-3-5-7(6)18(21-8(19)10(12,13)14)22-9(20)11(15,16)17/h2-5H,1H3.
What are the key properties of (2-methyl-N-(2,2,2-trifluoroacetyl)oxyanilino) 2,2,2-trifluoroacetate?
(2-methyl-N-(2,2,2-trifluoroacetyl)oxyanilino) 2,2,2-trifluoroacetate has a molecular weight of 331.17 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-N-(2,2,2-trifluoroacetyl)oxyanilino) 2,2,2-trifluoroacetate is sourced from PubChem (CID 563410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).