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

C10H18F3NO2 — CID 46318545

IUPACtert-butyl 2-methyl-3-(2,2,2-trifluoroethylamino)propanoate
SMILESCC(CNCC(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C10H18F3NO2/c1-7(5-14-6-10(11,12)13)8(15)16-9(2,3)4/h7,14H,5-6H2,1-4H3
InChIKeyNZBNUSMJJMULKC-UHFFFAOYSA-N
MW241.25 g/mol
LogP2.12
Rot. Bonds4

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

tert-butyl 2-methyl-3-(2,2,2-trifluoroethylamino)propanoate (PubChem CID 46318545) has the molecular formula C10H18F3NO2 and a molecular weight of 241.25 g/mol. Its IUPAC name is tert-butyl 2-methyl-3-(2,2,2-trifluoroethylamino)propanoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-3-(2,2,2-trifluoroethylamino)propanoate
PubChem CID46318545
Molecular FormulaC10H18F3NO2
Molecular Weight241.25 g/mol
Exact Mass241.13
IUPAC Nametert-butyl 2-methyl-3-(2,2,2-trifluoroethylamino)propanoate
SMILESCC(CNCC(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C10H18F3NO2/c1-7(5-14-6-10(11,12)13)8(15)16-9(2,3)4/h7,14H,5-6H2,1-4H3
InChIKeyNZBNUSMJJMULKC-UHFFFAOYSA-N
XLogP2.12
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-3-(2,2,2-trifluoroethylamino)propanoate?
The IUPAC name of tert-butyl 2-methyl-3-(2,2,2-trifluoroethylamino)propanoate (CID 46318545) is tert-butyl 2-methyl-3-(2,2,2-trifluoroethylamino)propanoate.
What is the SMILES notation for tert-butyl 2-methyl-3-(2,2,2-trifluoroethylamino)propanoate?
The canonical SMILES for tert-butyl 2-methyl-3-(2,2,2-trifluoroethylamino)propanoate is CC(CNCC(F)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methyl-3-(2,2,2-trifluoroethylamino)propanoate?
The InChIKey is NZBNUSMJJMULKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO2/c1-7(5-14-6-10(11,12)13)8(15)16-9(2,3)4/h7,14H,5-6H2,1-4H3.
What are the key properties of tert-butyl 2-methyl-3-(2,2,2-trifluoroethylamino)propanoate?
tert-butyl 2-methyl-3-(2,2,2-trifluoroethylamino)propanoate has a molecular weight of 241.25 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-3-(2,2,2-trifluoroethylamino)propanoate is sourced from PubChem (CID 46318545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).