(propanoylamino)methyl 2,2,2-trifluoroacetate

C6H8F3NO3 — CID 59001870

IUPAC(propanoylamino)methyl 2,2,2-trifluoroacetate
SMILESCCC(=O)NCOC(=O)C(F)(F)F
InChIInChI=1S/C6H8F3NO3/c1-2-4(11)10-3-13-5(12)6(7,8)9/h2-3H2,1H3,(H,10,11)
InChIKeyISDVUQXSJXYDDD-UHFFFAOYSA-N
MW199.13 g/mol
LogP0.58
Rot. Bonds3

About (propanoylamino)methyl 2,2,2-trifluoroacetate

(propanoylamino)methyl 2,2,2-trifluoroacetate (PubChem CID 59001870) has the molecular formula C6H8F3NO3 and a molecular weight of 199.13 g/mol. Its IUPAC name is (propanoylamino)methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(propanoylamino)methyl 2,2,2-trifluoroacetate
PubChem CID59001870
Molecular FormulaC6H8F3NO3
Molecular Weight199.13 g/mol
Exact Mass199.05
IUPAC Name(propanoylamino)methyl 2,2,2-trifluoroacetate
SMILESCCC(=O)NCOC(=O)C(F)(F)F
InChIInChI=1S/C6H8F3NO3/c1-2-4(11)10-3-13-5(12)6(7,8)9/h2-3H2,1H3,(H,10,11)
InChIKeyISDVUQXSJXYDDD-UHFFFAOYSA-N
XLogP0.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.13
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (propanoylamino)methyl 2,2,2-trifluoroacetate?
The IUPAC name of (propanoylamino)methyl 2,2,2-trifluoroacetate (CID 59001870) is (propanoylamino)methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for (propanoylamino)methyl 2,2,2-trifluoroacetate?
The canonical SMILES for (propanoylamino)methyl 2,2,2-trifluoroacetate is CCC(=O)NCOC(=O)C(F)(F)F.
What is the InChIKey of (propanoylamino)methyl 2,2,2-trifluoroacetate?
The InChIKey is ISDVUQXSJXYDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO3/c1-2-4(11)10-3-13-5(12)6(7,8)9/h2-3H2,1H3,(H,10,11).
What are the key properties of (propanoylamino)methyl 2,2,2-trifluoroacetate?
(propanoylamino)methyl 2,2,2-trifluoroacetate has a molecular weight of 199.13 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (propanoylamino)methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 59001870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).