1-aminoethyl 2,2,2-trifluoroacetate

C4H6F3NO2 — CID 57450721

IUPAC1-aminoethyl 2,2,2-trifluoroacetate
SMILESCC(N)OC(=O)C(F)(F)F
InChIInChI=1S/C4H6F3NO2/c1-2(8)10-3(9)4(5,6)7/h2H,8H2,1H3
InChIKeyBUNBPIZDVIEGEC-UHFFFAOYSA-N
MW157.09 g/mol
LogP0.40
Rot. Bonds1

About 1-aminoethyl 2,2,2-trifluoroacetate

1-aminoethyl 2,2,2-trifluoroacetate (PubChem CID 57450721) has the molecular formula C4H6F3NO2 and a molecular weight of 157.09 g/mol. Its IUPAC name is 1-aminoethyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-aminoethyl 2,2,2-trifluoroacetate
PubChem CID57450721
Molecular FormulaC4H6F3NO2
Molecular Weight157.09 g/mol
Exact Mass157.04
IUPAC Name1-aminoethyl 2,2,2-trifluoroacetate
SMILESCC(N)OC(=O)C(F)(F)F
InChIInChI=1S/C4H6F3NO2/c1-2(8)10-3(9)4(5,6)7/h2H,8H2,1H3
InChIKeyBUNBPIZDVIEGEC-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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Related Compounds

1-Aminopropyl 2,2,2-trifluoroacetate
CID 56982459
2-Aminoethyl 2,2,2-trifluoroacetate
CID 13307729
(1-Amino-2-methoxyethyl) 2,2,2-trifluoroacetate
CID 57182896
(1-Amino-2-methylpropyl) 2,2,2-trifluoroacetate
CID 57450715
(1-Amino-2,2-difluoroethyl) acetate
CID 87244304
1-Aminobutyl 2,2,2-trifluoroacetate
CID 87540991
1-Aminoethyl 2,2,2-trifluoroacetate;azane
CID 87556327
(1-Amino-2,2-dimethylpropyl) 2,2,2-trifluoroacetate
CID 87865006
[(1R)-1-amino-3-fluoro-2-(fluoromethyl)-2-methylpropyl] 2,2,2-trifluoroacetate
CID 89422681
1-Methoxyethanamine;2,2,2-trifluoroacetic acid
CID 170159796
(1-Amino-2,2-dimethylpropyl) 2,2,2-trifluoroacetate;hydroiodide
CID 173177827
1-(2,2,2-Trifluoroethylamino)ethyl acetate
CID 174883631

Frequently Asked Questions

What is the IUPAC name of 1-aminoethyl 2,2,2-trifluoroacetate?
The IUPAC name of 1-aminoethyl 2,2,2-trifluoroacetate (CID 57450721) is 1-aminoethyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 1-aminoethyl 2,2,2-trifluoroacetate?
The canonical SMILES for 1-aminoethyl 2,2,2-trifluoroacetate is CC(N)OC(=O)C(F)(F)F.
What is the InChIKey of 1-aminoethyl 2,2,2-trifluoroacetate?
The InChIKey is BUNBPIZDVIEGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6F3NO2/c1-2(8)10-3(9)4(5,6)7/h2H,8H2,1H3.
What are the key properties of 1-aminoethyl 2,2,2-trifluoroacetate?
1-aminoethyl 2,2,2-trifluoroacetate 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-aminoethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 57450721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).