(1-amino-2-methoxyethyl) 2,2,2-trifluoroacetate

C5H8F3NO3 — CID 57182896

IUPAC(1-amino-2-methoxyethyl) 2,2,2-trifluoroacetate
SMILESCOCC(N)OC(=O)C(F)(F)F
InChIInChI=1S/C5H8F3NO3/c1-11-2-3(9)12-4(10)5(6,7)8/h3H,2,9H2,1H3
InChIKeyMEDGQJHEHAILIR-UHFFFAOYSA-N
MW187.12 g/mol
LogP0.02
Rot. Bonds3

About (1-amino-2-methoxyethyl) 2,2,2-trifluoroacetate

(1-amino-2-methoxyethyl) 2,2,2-trifluoroacetate (PubChem CID 57182896) has the molecular formula C5H8F3NO3 and a molecular weight of 187.12 g/mol. Its IUPAC name is (1-amino-2-methoxyethyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(1-amino-2-methoxyethyl) 2,2,2-trifluoroacetate
PubChem CID57182896
Molecular FormulaC5H8F3NO3
Molecular Weight187.12 g/mol
Exact Mass187.05
IUPAC Name(1-amino-2-methoxyethyl) 2,2,2-trifluoroacetate
SMILESCOCC(N)OC(=O)C(F)(F)F
InChIInChI=1S/C5H8F3NO3/c1-11-2-3(9)12-4(10)5(6,7)8/h3H,2,9H2,1H3
InChIKeyMEDGQJHEHAILIR-UHFFFAOYSA-N
XLogP0.02
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.12
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Aminopropyl 2,2,2-trifluoroacetate
CID 56982459
Aminoethoxyethylacetate
CID 19930799
2-Aminoethyl 2,2,2-trifluoroacetate
CID 13307729
1-Aminoethyl 2,2,2-trifluoroacetate
CID 57450721
(1-Amino-2,2-difluoroethyl) acetate
CID 87244304
1-Aminoethyl 2,2,2-trifluoroacetate;azane
CID 87556327
2-Ethoxy-1,1,1-trifluoroethane;methyl 2-aminoacetate
CID 144090956
1,2-Diaminoethyl 2,2,2-trifluoroacetate
CID 175017096
Ethanamine;ethyl 2,2,2-trifluoroacetate
CID 175236320
(1-Amino-2,2,2-trifluoroethyl) acetate
CID 175421445
(1-Amino-2,3,3-trifluoropropyl) acetate
CID 175490097
(1-Amino-2-methoxyethyl) acetate
CID 22623635

Frequently Asked Questions

What is the IUPAC name of (1-amino-2-methoxyethyl) 2,2,2-trifluoroacetate?
The IUPAC name of (1-amino-2-methoxyethyl) 2,2,2-trifluoroacetate (CID 57182896) is (1-amino-2-methoxyethyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (1-amino-2-methoxyethyl) 2,2,2-trifluoroacetate?
The canonical SMILES for (1-amino-2-methoxyethyl) 2,2,2-trifluoroacetate is COCC(N)OC(=O)C(F)(F)F.
What is the InChIKey of (1-amino-2-methoxyethyl) 2,2,2-trifluoroacetate?
The InChIKey is MEDGQJHEHAILIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F3NO3/c1-11-2-3(9)12-4(10)5(6,7)8/h3H,2,9H2,1H3.
What are the key properties of (1-amino-2-methoxyethyl) 2,2,2-trifluoroacetate?
(1-amino-2-methoxyethyl) 2,2,2-trifluoroacetate has a molecular weight of 187.12 g/mol, XLogP of 0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-2-methoxyethyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 57182896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).