(1-amino-2,2,2-trifluoroethyl) acetate

C4H6F3NO2 — CID 175421445

IUPAC(1-amino-2,2,2-trifluoroethyl) acetate
SMILESCC(=O)OC(N)C(F)(F)F
InChIInChI=1S/C4H6F3NO2/c1-2(9)10-3(8)4(5,6)7/h3H,8H2,1H3
InChIKeyANCQEHVXXRDBJZ-UHFFFAOYSA-N
MW157.09 g/mol
LogP0.40
Rot. Bonds1

About (1-amino-2,2,2-trifluoroethyl) acetate

(1-amino-2,2,2-trifluoroethyl) acetate (PubChem CID 175421445) has the molecular formula C4H6F3NO2 and a molecular weight of 157.09 g/mol. Its IUPAC name is (1-amino-2,2,2-trifluoroethyl) acetate.

Molecular Properties

Compound Name(1-amino-2,2,2-trifluoroethyl) acetate
PubChem CID175421445
Molecular FormulaC4H6F3NO2
Molecular Weight157.09 g/mol
Exact Mass157.04
IUPAC Name(1-amino-2,2,2-trifluoroethyl) acetate
SMILESCC(=O)OC(N)C(F)(F)F
InChIInChI=1S/C4H6F3NO2/c1-2(9)10-3(8)4(5,6)7/h3H,8H2,1H3
InChIKeyANCQEHVXXRDBJZ-UHFFFAOYSA-N
XLogP0.40
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.09
LogP ≤ 50.40
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-2,2,2-trifluoroethyl) acetate?
The IUPAC name of (1-amino-2,2,2-trifluoroethyl) acetate (CID 175421445) is (1-amino-2,2,2-trifluoroethyl) acetate.
What is the SMILES notation for (1-amino-2,2,2-trifluoroethyl) acetate?
The canonical SMILES for (1-amino-2,2,2-trifluoroethyl) acetate is CC(=O)OC(N)C(F)(F)F.
What is the InChIKey of (1-amino-2,2,2-trifluoroethyl) acetate?
The InChIKey is ANCQEHVXXRDBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6F3NO2/c1-2(9)10-3(8)4(5,6)7/h3H,8H2,1H3.
What are the key properties of (1-amino-2,2,2-trifluoroethyl) acetate?
(1-amino-2,2,2-trifluoroethyl) acetate has a molecular weight of 157.09 g/mol, XLogP of 0.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-2,2,2-trifluoroethyl) acetate is sourced from PubChem (CID 175421445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).