aminomethyl 2,2,2-trifluoroacetate

C3H4F3NO2 — CID 59001854

IUPACaminomethyl 2,2,2-trifluoroacetate
SMILESNCOC(=O)C(F)(F)F
InChIInChI=1S/C3H4F3NO2/c4-3(5,6)2(8)9-1-7/h1,7H2
InChIKeyWVKZOKSPFSSWRY-UHFFFAOYSA-N
MW143.06 g/mol
LogP0.01
Rot. Bonds1

About aminomethyl 2,2,2-trifluoroacetate

aminomethyl 2,2,2-trifluoroacetate (PubChem CID 59001854) has the molecular formula C3H4F3NO2 and a molecular weight of 143.06 g/mol. Its IUPAC name is aminomethyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Nameaminomethyl 2,2,2-trifluoroacetate
PubChem CID59001854
Molecular FormulaC3H4F3NO2
Molecular Weight143.06 g/mol
Exact Mass143.02
IUPAC Nameaminomethyl 2,2,2-trifluoroacetate
SMILESNCOC(=O)C(F)(F)F
InChIInChI=1S/C3H4F3NO2/c4-3(5,6)2(8)9-1-7/h1,7H2
InChIKeyWVKZOKSPFSSWRY-UHFFFAOYSA-N
XLogP0.01
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.06
LogP ≤ 50.01
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

2-hydroxyethyl 2,2,2-trifluoroacetate;silver
CID 174706252
2-(2,2,2-trifluoroacetyl)oxyacetate
CID 140610089
2,2,3,3,3-pentafluoropropyl 2,2,2-trifluoroacetate
CID 23155340
[(2R)-2-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate
CID 14535341
nickel;prop-2-enyl 2,2,2-trifluoroacetate
CID 88780784
4-[4-(2,2,2-trifluoroacetyl)oxybutoxy]butyl 2,2,2-trifluoroacetate
CID 91692720
2-(2,2,2-trifluoroacetyl)oxyethyl 2,2-dimethylpropanoate
CID 90159990
palladium;prop-2-enyl 2,2,2-trifluoroacetate
CID 175036312
2,2-bis[(2,2,2-trifluoroacetyl)oxymethyl]butyl 2,2,2-trifluoroacetate
CID 91694798
2-ethoxyethyl 2,2,2-trifluoroacetate
CID 71672713
[2-(dimethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate
CID 174583979
2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2,2-trifluoroacetate
CID 91716907

Frequently Asked Questions

What is the IUPAC name of aminomethyl 2,2,2-trifluoroacetate?
The IUPAC name of aminomethyl 2,2,2-trifluoroacetate (CID 59001854) is aminomethyl 2,2,2-trifluoroacetate.
What is the SMILES notation for aminomethyl 2,2,2-trifluoroacetate?
The canonical SMILES for aminomethyl 2,2,2-trifluoroacetate is NCOC(=O)C(F)(F)F.
What is the InChIKey of aminomethyl 2,2,2-trifluoroacetate?
The InChIKey is WVKZOKSPFSSWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4F3NO2/c4-3(5,6)2(8)9-1-7/h1,7H2.
What are the key properties of aminomethyl 2,2,2-trifluoroacetate?
aminomethyl 2,2,2-trifluoroacetate has a molecular weight of 143.06 g/mol, XLogP of 0.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for aminomethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 59001854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).