1-aminoethyl 2,2,3,3,3-pentafluoropropanoate

C5H6F5NO2 — CID 175224554

IUPAC1-aminoethyl 2,2,3,3,3-pentafluoropropanoate
SMILESCC(N)OC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C5H6F5NO2/c1-2(11)13-3(12)4(6,7)5(8,9)10/h2H,11H2,1H3
InChIKeyXLKVFJSSCYJLCO-UHFFFAOYSA-N
MW207.10 g/mol
LogP1.03
Rot. Bonds2

About 1-aminoethyl 2,2,3,3,3-pentafluoropropanoate

1-aminoethyl 2,2,3,3,3-pentafluoropropanoate (PubChem CID 175224554) has the molecular formula C5H6F5NO2 and a molecular weight of 207.10 g/mol. Its IUPAC name is 1-aminoethyl 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name1-aminoethyl 2,2,3,3,3-pentafluoropropanoate
PubChem CID175224554
Molecular FormulaC5H6F5NO2
Molecular Weight207.10 g/mol
Exact Mass207.03
IUPAC Name1-aminoethyl 2,2,3,3,3-pentafluoropropanoate
SMILESCC(N)OC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C5H6F5NO2/c1-2(11)13-3(12)4(6,7)5(8,9)10/h2H,11H2,1H3
InChIKeyXLKVFJSSCYJLCO-UHFFFAOYSA-N
XLogP1.03
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.10
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-aminoethyl 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of 1-aminoethyl 2,2,3,3,3-pentafluoropropanoate (CID 175224554) is 1-aminoethyl 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for 1-aminoethyl 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for 1-aminoethyl 2,2,3,3,3-pentafluoropropanoate is CC(N)OC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-aminoethyl 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is XLKVFJSSCYJLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F5NO2/c1-2(11)13-3(12)4(6,7)5(8,9)10/h2H,11H2,1H3.
What are the key properties of 1-aminoethyl 2,2,3,3,3-pentafluoropropanoate?
1-aminoethyl 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 207.10 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminoethyl 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 175224554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).