tert-butyl 3-(2,2,2-trifluoroethylamino)propanoate

C9H16F3NO2 — CID 46318490

IUPACtert-butyl 3-(2,2,2-trifluoroethylamino)propanoate
SMILESCC(C)(C)OC(=O)CCNCC(F)(F)F
InChIInChI=1S/C9H16F3NO2/c1-8(2,3)15-7(14)4-5-13-6-9(10,11)12/h13H,4-6H2,1-3H3
InChIKeyTZAJKZVNEWSHLN-UHFFFAOYSA-N
MW227.23 g/mol
LogP1.87
Rot. Bonds4

About tert-butyl 3-(2,2,2-trifluoroethylamino)propanoate

tert-butyl 3-(2,2,2-trifluoroethylamino)propanoate (PubChem CID 46318490) has the molecular formula C9H16F3NO2 and a molecular weight of 227.23 g/mol. Its IUPAC name is tert-butyl 3-(2,2,2-trifluoroethylamino)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(2,2,2-trifluoroethylamino)propanoate
PubChem CID46318490
Molecular FormulaC9H16F3NO2
Molecular Weight227.23 g/mol
Exact Mass227.11
IUPAC Nametert-butyl 3-(2,2,2-trifluoroethylamino)propanoate
SMILESCC(C)(C)OC(=O)CCNCC(F)(F)F
InChIInChI=1S/C9H16F3NO2/c1-8(2,3)15-7(14)4-5-13-6-9(10,11)12/h13H,4-6H2,1-3H3
InChIKeyTZAJKZVNEWSHLN-UHFFFAOYSA-N
XLogP1.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 3-(methylamino)propanoate
CID 14760311
Di-tert-butyl 3,3'-Iminodipropionate
CID 10945622
Methyl 2,2-dimethyl-3-[(2,2,2-trifluoroethyl)amino]propanoate
CID 79629821
Tert-butyl 3-(tert-butylamino)propanoate
CID 13976268
Methyl 3-[(2,2,2-trifluoroethyl)amino]propanoate
CID 39869138
Ethyl 3-[(2,2,2-trifluoroethyl)amino]propanoate
CID 43093099
Methyl 3-(2,2-difluoroethylamino)propanoate
CID 60922397
Ethyl 3-(2,2-difluoroethylamino)propanoate
CID 61956811
Tert-butyl 3-(2,2-difluorobutanoylamino)propanoate
CID 88588037
Tert-butyl 3-[(3,3,3-trifluoropropyl)amino]propanoate
CID 103250359
Tert-butyl 2,2-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 124151745
2,3,3-Trifluorobutyl 3-(ethylamino)propanoate
CID 163797024

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,2,2-trifluoroethylamino)propanoate?
The IUPAC name of tert-butyl 3-(2,2,2-trifluoroethylamino)propanoate (CID 46318490) is tert-butyl 3-(2,2,2-trifluoroethylamino)propanoate.
What is the SMILES notation for tert-butyl 3-(2,2,2-trifluoroethylamino)propanoate?
The canonical SMILES for tert-butyl 3-(2,2,2-trifluoroethylamino)propanoate is CC(C)(C)OC(=O)CCNCC(F)(F)F.
What is the InChIKey of tert-butyl 3-(2,2,2-trifluoroethylamino)propanoate?
The InChIKey is TZAJKZVNEWSHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2/c1-8(2,3)15-7(14)4-5-13-6-9(10,11)12/h13H,4-6H2,1-3H3.
What are the key properties of tert-butyl 3-(2,2,2-trifluoroethylamino)propanoate?
tert-butyl 3-(2,2,2-trifluoroethylamino)propanoate has a molecular weight of 227.23 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2,2,2-trifluoroethylamino)propanoate is sourced from PubChem (CID 46318490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).