methyl 2,2-dimethyl-3-(2,2,2-trifluoroethylamino)propanoate

C8H14F3NO2 — CID 79629821

IUPACmethyl 2,2-dimethyl-3-(2,2,2-trifluoroethylamino)propanoate
SMILESCOC(=O)C(C)(C)CNCC(F)(F)F
InChIInChI=1S/C8H14F3NO2/c1-7(2,6(13)14-3)4-12-5-8(9,10)11/h12H,4-5H2,1-3H3
InChIKeyXAVJQXZIYINIOT-UHFFFAOYSA-N
MW213.20 g/mol
LogP1.34
Rot. Bonds4

About methyl 2,2-dimethyl-3-(2,2,2-trifluoroethylamino)propanoate

methyl 2,2-dimethyl-3-(2,2,2-trifluoroethylamino)propanoate (PubChem CID 79629821) has the molecular formula C8H14F3NO2 and a molecular weight of 213.20 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-(2,2,2-trifluoroethylamino)propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-(2,2,2-trifluoroethylamino)propanoate
PubChem CID79629821
Molecular FormulaC8H14F3NO2
Molecular Weight213.20 g/mol
Exact Mass213.10
IUPAC Namemethyl 2,2-dimethyl-3-(2,2,2-trifluoroethylamino)propanoate
SMILESCOC(=O)C(C)(C)CNCC(F)(F)F
InChIInChI=1S/C8H14F3NO2/c1-7(2,6(13)14-3)4-12-5-8(9,10)11/h12H,4-5H2,1-3H3
InChIKeyXAVJQXZIYINIOT-UHFFFAOYSA-N
XLogP1.34
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.20
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-(2,2,2-trifluoroethylamino)propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-(2,2,2-trifluoroethylamino)propanoate (CID 79629821) is methyl 2,2-dimethyl-3-(2,2,2-trifluoroethylamino)propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-(2,2,2-trifluoroethylamino)propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-(2,2,2-trifluoroethylamino)propanoate is COC(=O)C(C)(C)CNCC(F)(F)F.
What is the InChIKey of methyl 2,2-dimethyl-3-(2,2,2-trifluoroethylamino)propanoate?
The InChIKey is XAVJQXZIYINIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO2/c1-7(2,6(13)14-3)4-12-5-8(9,10)11/h12H,4-5H2,1-3H3.
What are the key properties of methyl 2,2-dimethyl-3-(2,2,2-trifluoroethylamino)propanoate?
methyl 2,2-dimethyl-3-(2,2,2-trifluoroethylamino)propanoate has a molecular weight of 213.20 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-(2,2,2-trifluoroethylamino)propanoate is sourced from PubChem (CID 79629821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).