ethyl 3-amino-2,2,3-trifluoropropanoate

C5H8F3NO2 — CID 87141929

IUPACethyl 3-amino-2,2,3-trifluoropropanoate
SMILESCCOC(=O)C(F)(F)C(N)F
InChIInChI=1S/C5H8F3NO2/c1-2-11-4(10)5(7,8)3(6)9/h3H,2,9H2,1H3
InChIKeyUUCANVVEZLCHQE-UHFFFAOYSA-N
MW171.12 g/mol
LogP0.44
Rot. Bonds3

About ethyl 3-amino-2,2,3-trifluoropropanoate

ethyl 3-amino-2,2,3-trifluoropropanoate (PubChem CID 87141929) has the molecular formula C5H8F3NO2 and a molecular weight of 171.12 g/mol. Its IUPAC name is ethyl 3-amino-2,2,3-trifluoropropanoate.

Molecular Properties

Compound Nameethyl 3-amino-2,2,3-trifluoropropanoate
PubChem CID87141929
Molecular FormulaC5H8F3NO2
Molecular Weight171.12 g/mol
Exact Mass171.05
IUPAC Nameethyl 3-amino-2,2,3-trifluoropropanoate
SMILESCCOC(=O)C(F)(F)C(N)F
InChIInChI=1S/C5H8F3NO2/c1-2-11-4(10)5(7,8)3(6)9/h3H,2,9H2,1H3
InChIKeyUUCANVVEZLCHQE-UHFFFAOYSA-N
XLogP0.44
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.12
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2,2,3-trifluoropropanoate?
The IUPAC name of ethyl 3-amino-2,2,3-trifluoropropanoate (CID 87141929) is ethyl 3-amino-2,2,3-trifluoropropanoate.
What is the SMILES notation for ethyl 3-amino-2,2,3-trifluoropropanoate?
The canonical SMILES for ethyl 3-amino-2,2,3-trifluoropropanoate is CCOC(=O)C(F)(F)C(N)F.
What is the InChIKey of ethyl 3-amino-2,2,3-trifluoropropanoate?
The InChIKey is UUCANVVEZLCHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F3NO2/c1-2-11-4(10)5(7,8)3(6)9/h3H,2,9H2,1H3.
What are the key properties of ethyl 3-amino-2,2,3-trifluoropropanoate?
ethyl 3-amino-2,2,3-trifluoropropanoate has a molecular weight of 171.12 g/mol, XLogP of 0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2,2,3-trifluoropropanoate is sourced from PubChem (CID 87141929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).