[(2,2,2-trifluoroacetyl)amino] butanoate

C6H8F3NO3 — CID 140661866

IUPAC[(2,2,2-trifluoroacetyl)amino] butanoate
SMILESCCCC(=O)ONC(=O)C(F)(F)F
InChIInChI=1S/C6H8F3NO3/c1-2-3-4(11)13-10-5(12)6(7,8)9/h2-3H2,1H3,(H,10,12)
InChIKeyXFIDENGSPGQDTM-UHFFFAOYSA-N
MW199.13 g/mol
LogP0.92
Rot. Bonds2

About [(2,2,2-trifluoroacetyl)amino] butanoate

[(2,2,2-trifluoroacetyl)amino] butanoate (PubChem CID 140661866) has the molecular formula C6H8F3NO3 and a molecular weight of 199.13 g/mol. Its IUPAC name is [(2,2,2-trifluoroacetyl)amino] butanoate.

Molecular Properties

Compound Name[(2,2,2-trifluoroacetyl)amino] butanoate
PubChem CID140661866
Molecular FormulaC6H8F3NO3
Molecular Weight199.13 g/mol
Exact Mass199.05
IUPAC Name[(2,2,2-trifluoroacetyl)amino] butanoate
SMILESCCCC(=O)ONC(=O)C(F)(F)F
InChIInChI=1S/C6H8F3NO3/c1-2-3-4(11)13-10-5(12)6(7,8)9/h2-3H2,1H3,(H,10,12)
InChIKeyXFIDENGSPGQDTM-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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Related Compounds

(Propanoylamino) 2,2,2-trifluoroacetate
CID 140224069
[(2,2,2-Trifluoroacetyl)amino] pentanoate
CID 140661865
(2-Methylpropanoylamino) 2,2,2-trifluoroacetate
CID 175051411
[(3,3,3-Trifluoro-2-methylpropanoyl)amino] acetate
CID 22287204
(Butanoylamino) 2,2,2-trifluoroacetate
CID 154558223
Acetamido butanoate
CID 17769640
(Propanoylamino) butanoate
CID 17769645

Frequently Asked Questions

What is the IUPAC name of [(2,2,2-trifluoroacetyl)amino] butanoate?
The IUPAC name of [(2,2,2-trifluoroacetyl)amino] butanoate (CID 140661866) is [(2,2,2-trifluoroacetyl)amino] butanoate.
What is the SMILES notation for [(2,2,2-trifluoroacetyl)amino] butanoate?
The canonical SMILES for [(2,2,2-trifluoroacetyl)amino] butanoate is CCCC(=O)ONC(=O)C(F)(F)F.
What is the InChIKey of [(2,2,2-trifluoroacetyl)amino] butanoate?
The InChIKey is XFIDENGSPGQDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO3/c1-2-3-4(11)13-10-5(12)6(7,8)9/h2-3H2,1H3,(H,10,12).
What are the key properties of [(2,2,2-trifluoroacetyl)amino] butanoate?
[(2,2,2-trifluoroacetyl)amino] butanoate 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 [(2,2,2-trifluoroacetyl)amino] butanoate is sourced from PubChem (CID 140661866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).