(butanoylamino) 2,2,2-trifluoroacetate

C6H8F3NO3 — CID 154558223

IUPAC(butanoylamino) 2,2,2-trifluoroacetate
SMILESCCCC(=O)NOC(=O)C(F)(F)F
InChIInChI=1S/C6H8F3NO3/c1-2-3-4(11)10-13-5(12)6(7,8)9/h2-3H2,1H3,(H,10,11)
InChIKeyYBYPYRGGNOSASA-UHFFFAOYSA-N
MW199.13 g/mol
LogP0.92
Rot. Bonds2

About (butanoylamino) 2,2,2-trifluoroacetate

(butanoylamino) 2,2,2-trifluoroacetate (PubChem CID 154558223) has the molecular formula C6H8F3NO3 and a molecular weight of 199.13 g/mol. Its IUPAC name is (butanoylamino) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(butanoylamino) 2,2,2-trifluoroacetate
PubChem CID154558223
Molecular FormulaC6H8F3NO3
Molecular Weight199.13 g/mol
Exact Mass199.05
IUPAC Name(butanoylamino) 2,2,2-trifluoroacetate
SMILESCCCC(=O)NOC(=O)C(F)(F)F
InChIInChI=1S/C6H8F3NO3/c1-2-3-4(11)10-13-5(12)6(7,8)9/h2-3H2,1H3,(H,10,11)
InChIKeyYBYPYRGGNOSASA-UHFFFAOYSA-N
XLogP0.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.13
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (butanoylamino) 2,2,2-trifluoroacetate?
The IUPAC name of (butanoylamino) 2,2,2-trifluoroacetate (CID 154558223) is (butanoylamino) 2,2,2-trifluoroacetate.
What is the SMILES notation for (butanoylamino) 2,2,2-trifluoroacetate?
The canonical SMILES for (butanoylamino) 2,2,2-trifluoroacetate is CCCC(=O)NOC(=O)C(F)(F)F.
What is the InChIKey of (butanoylamino) 2,2,2-trifluoroacetate?
The InChIKey is YBYPYRGGNOSASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO3/c1-2-3-4(11)10-13-5(12)6(7,8)9/h2-3H2,1H3,(H,10,11).
What are the key properties of (butanoylamino) 2,2,2-trifluoroacetate?
(butanoylamino) 2,2,2-trifluoroacetate has a molecular weight of 199.13 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (butanoylamino) 2,2,2-trifluoroacetate is sourced from PubChem (CID 154558223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).