(2,2,2-trifluoroacetyl) 2-methanimidoylbutanoate

C7H8F3NO3 — CID 174438641

IUPAC(2,2,2-trifluoroacetyl) 2-methanimidoylbutanoate
SMILES[H]/N=C/C(CC)C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C7H8F3NO3/c1-2-4(3-11)5(12)14-6(13)7(8,9)10/h3-4,11H,2H2,1H3/b11-3+
InChIKeyFZJANYQIQIJZHO-QDEBKDIKSA-N
MW211.14 g/mol
LogP1.29
Rot. Bonds3

About (2,2,2-trifluoroacetyl) 2-methanimidoylbutanoate

(2,2,2-trifluoroacetyl) 2-methanimidoylbutanoate (PubChem CID 174438641) has the molecular formula C7H8F3NO3 and a molecular weight of 211.14 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 2-methanimidoylbutanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 2-methanimidoylbutanoate
PubChem CID174438641
Molecular FormulaC7H8F3NO3
Molecular Weight211.14 g/mol
Exact Mass211.05
IUPAC Name(2,2,2-trifluoroacetyl) 2-methanimidoylbutanoate
SMILES[H]/N=C/C(CC)C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C7H8F3NO3/c1-2-4(3-11)5(12)14-6(13)7(8,9)10/h3-4,11H,2H2,1H3/b11-3+
InChIKeyFZJANYQIQIJZHO-QDEBKDIKSA-N
XLogP1.29
TPSA67.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.14
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 2-methanimidoylbutanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 2-methanimidoylbutanoate (CID 174438641) is (2,2,2-trifluoroacetyl) 2-methanimidoylbutanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 2-methanimidoylbutanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 2-methanimidoylbutanoate is [H]/N=C/C(CC)C(=O)OC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) 2-methanimidoylbutanoate?
The InChIKey is FZJANYQIQIJZHO-QDEBKDIKSA-N. The full InChI is InChI=1S/C7H8F3NO3/c1-2-4(3-11)5(12)14-6(13)7(8,9)10/h3-4,11H,2H2,1H3/b11-3+.
What are the key properties of (2,2,2-trifluoroacetyl) 2-methanimidoylbutanoate?
(2,2,2-trifluoroacetyl) 2-methanimidoylbutanoate has a molecular weight of 211.14 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 2-methanimidoylbutanoate is sourced from PubChem (CID 174438641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).