(1-amino-2,3,3-trifluoropropyl) acetate

C5H8F3NO2 — CID 175490097

IUPAC(1-amino-2,3,3-trifluoropropyl) acetate
SMILESCC(=O)OC(N)C(F)C(F)F
InChIInChI=1S/C5H8F3NO2/c1-2(10)11-5(9)3(6)4(7)8/h3-5H,9H2,1H3
InChIKeyALUFVXFJDPQFQD-UHFFFAOYSA-N
MW171.12 g/mol
LogP0.44
Rot. Bonds3

About (1-amino-2,3,3-trifluoropropyl) acetate

(1-amino-2,3,3-trifluoropropyl) acetate (PubChem CID 175490097) has the molecular formula C5H8F3NO2 and a molecular weight of 171.12 g/mol. Its IUPAC name is (1-amino-2,3,3-trifluoropropyl) acetate.

Molecular Properties

Compound Name(1-amino-2,3,3-trifluoropropyl) acetate
PubChem CID175490097
Molecular FormulaC5H8F3NO2
Molecular Weight171.12 g/mol
Exact Mass171.05
IUPAC Name(1-amino-2,3,3-trifluoropropyl) acetate
SMILESCC(=O)OC(N)C(F)C(F)F
InChIInChI=1S/C5H8F3NO2/c1-2(10)11-5(9)3(6)4(7)8/h3-5H,9H2,1H3
InChIKeyALUFVXFJDPQFQD-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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-amino-2,3,3-trifluoropropyl) acetate?
The IUPAC name of (1-amino-2,3,3-trifluoropropyl) acetate (CID 175490097) is (1-amino-2,3,3-trifluoropropyl) acetate.
What is the SMILES notation for (1-amino-2,3,3-trifluoropropyl) acetate?
The canonical SMILES for (1-amino-2,3,3-trifluoropropyl) acetate is CC(=O)OC(N)C(F)C(F)F.
What is the InChIKey of (1-amino-2,3,3-trifluoropropyl) acetate?
The InChIKey is ALUFVXFJDPQFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F3NO2/c1-2(10)11-5(9)3(6)4(7)8/h3-5H,9H2,1H3.
What are the key properties of (1-amino-2,3,3-trifluoropropyl) acetate?
(1-amino-2,3,3-trifluoropropyl) acetate 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 (1-amino-2,3,3-trifluoropropyl) acetate is sourced from PubChem (CID 175490097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).