1-aminoethyl 2,2,2-trifluoroacetate;azane

C4H9F3N2O2 — CID 87556327

IUPAC1-aminoethyl 2,2,2-trifluoroacetate;azane
SMILESCC(N)OC(=O)C(F)(F)F.N
InChIInChI=1S/C4H6F3NO2.H3N/c1-2(8)10-3(9)4(5,6)7;/h2H,8H2,1H3;1H3
InChIKeyCKLAFFCVYLZRMH-UHFFFAOYSA-N
MW174.12 g/mol
LogP0.56
Rot. Bonds1

About 1-aminoethyl 2,2,2-trifluoroacetate;azane

1-aminoethyl 2,2,2-trifluoroacetate;azane (PubChem CID 87556327) has the molecular formula C4H9F3N2O2 and a molecular weight of 174.12 g/mol. Its IUPAC name is 1-aminoethyl 2,2,2-trifluoroacetate;azane.

Molecular Properties

Compound Name1-aminoethyl 2,2,2-trifluoroacetate;azane
PubChem CID87556327
Molecular FormulaC4H9F3N2O2
Molecular Weight174.12 g/mol
Exact Mass174.06
IUPAC Name1-aminoethyl 2,2,2-trifluoroacetate;azane
SMILESCC(N)OC(=O)C(F)(F)F.N
InChIInChI=1S/C4H6F3NO2.H3N/c1-2(8)10-3(9)4(5,6)7;/h2H,8H2,1H3;1H3
InChIKeyCKLAFFCVYLZRMH-UHFFFAOYSA-N
XLogP0.56
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.12
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-aminoethyl 2,2,2-trifluoroacetate;azane?
The IUPAC name of 1-aminoethyl 2,2,2-trifluoroacetate;azane (CID 87556327) is 1-aminoethyl 2,2,2-trifluoroacetate;azane.
What is the SMILES notation for 1-aminoethyl 2,2,2-trifluoroacetate;azane?
The canonical SMILES for 1-aminoethyl 2,2,2-trifluoroacetate;azane is CC(N)OC(=O)C(F)(F)F.N.
What is the InChIKey of 1-aminoethyl 2,2,2-trifluoroacetate;azane?
The InChIKey is CKLAFFCVYLZRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6F3NO2.H3N/c1-2(8)10-3(9)4(5,6)7;/h2H,8H2,1H3;1H3.
What are the key properties of 1-aminoethyl 2,2,2-trifluoroacetate;azane?
1-aminoethyl 2,2,2-trifluoroacetate;azane has a molecular weight of 174.12 g/mol, XLogP of 0.56, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminoethyl 2,2,2-trifluoroacetate;azane is sourced from PubChem (CID 87556327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).