2,2,2-trifluoroethyl 3-(dimethylamino)propanoate

C7H12F3NO2 — CID 59204133

IUPAC2,2,2-trifluoroethyl 3-(dimethylamino)propanoate
SMILESCN(C)CCC(=O)OCC(F)(F)F
InChIInChI=1S/C7H12F3NO2/c1-11(2)4-3-6(12)13-5-7(8,9)10/h3-5H2,1-2H3
InChIKeyXPCUGVMUTWHRFP-UHFFFAOYSA-N
MW199.17 g/mol
LogP1.04
Rot. Bonds4

About 2,2,2-trifluoroethyl 3-(dimethylamino)propanoate

2,2,2-trifluoroethyl 3-(dimethylamino)propanoate (PubChem CID 59204133) has the molecular formula C7H12F3NO2 and a molecular weight of 199.17 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3-(dimethylamino)propanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3-(dimethylamino)propanoate
PubChem CID59204133
Molecular FormulaC7H12F3NO2
Molecular Weight199.17 g/mol
Exact Mass199.08
IUPAC Name2,2,2-trifluoroethyl 3-(dimethylamino)propanoate
SMILESCN(C)CCC(=O)OCC(F)(F)F
InChIInChI=1S/C7H12F3NO2/c1-11(2)4-3-6(12)13-5-7(8,9)10/h3-5H2,1-2H3
InChIKeyXPCUGVMUTWHRFP-UHFFFAOYSA-N
XLogP1.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

beta-Alanine, N,N-dimethyl-, ethyl ester
CID 88372
1-Aziridinepropionic acid, 2,2,2-trifluoroethyl ester
CID 32213
Ethyl 3-(dimethylamino)-3-ethoxy-2,2-difluoropropanoate
CID 2758500
Ethyl 2,2-difluoro-3-(methylamino)propanoate hydrochloride
CID 86222877
Ethyl 3-[2-fluoropropyl(methyl)amino]propanoate
CID 44521775
Methyl 3-(diethylamino)-2,3,3-trifluoropropanoate
CID 134893756
(3-Ethoxy-3-oxopropyl)-trimethylazanium
CID 29404
1-(Dimethylamino)propyl 2,2,2-trifluoroacetate
CID 57199586
Trimethyl-[1-(2,2,2-trifluoroacetyl)oxypropyl]azanium
CID 57472170
Methyl 3-[bis(trifluoromethyl)amino]propanoate
CID 57920855
2,2,3,3,4,4,4-Heptafluorobutyl 3-(dibutylamino)propanoate
CID 59012981
2,2,2-Trifluoroethyl 3-[bis[3-oxo-3-(2,2,2-trifluoroethoxy)propyl]amino]propanoate
CID 59013006

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 3-(dimethylamino)propanoate?
The IUPAC name of 2,2,2-trifluoroethyl 3-(dimethylamino)propanoate (CID 59204133) is 2,2,2-trifluoroethyl 3-(dimethylamino)propanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 3-(dimethylamino)propanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 3-(dimethylamino)propanoate is CN(C)CCC(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 3-(dimethylamino)propanoate?
The InChIKey is XPCUGVMUTWHRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO2/c1-11(2)4-3-6(12)13-5-7(8,9)10/h3-5H2,1-2H3.
What are the key properties of 2,2,2-trifluoroethyl 3-(dimethylamino)propanoate?
2,2,2-trifluoroethyl 3-(dimethylamino)propanoate has a molecular weight of 199.17 g/mol, XLogP of 1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 3-(dimethylamino)propanoate is sourced from PubChem (CID 59204133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).