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

C13H24F3NO2 — CID 59203953

IUPAC2,2,2-trifluoroethyl 3-(dibutylamino)propanoate
SMILESCCCCN(CCCC)CCC(=O)OCC(F)(F)F
InChIInChI=1S/C13H24F3NO2/c1-3-5-8-17(9-6-4-2)10-7-12(18)19-11-13(14,15)16/h3-11H2,1-2H3
InChIKeyNUMMBPHVRXROMR-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.38
Rot. Bonds10

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

2,2,2-trifluoroethyl 3-(dibutylamino)propanoate (PubChem CID 59203953) has the molecular formula C13H24F3NO2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3-(dibutylamino)propanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3-(dibutylamino)propanoate
PubChem CID59203953
Molecular FormulaC13H24F3NO2
Molecular Weight283.33 g/mol
Exact Mass283.18
IUPAC Name2,2,2-trifluoroethyl 3-(dibutylamino)propanoate
SMILESCCCCN(CCCC)CCC(=O)OCC(F)(F)F
InChIInChI=1S/C13H24F3NO2/c1-3-5-8-17(9-6-4-2)10-7-12(18)19-11-13(14,15)16/h3-11H2,1-2H3
InChIKeyNUMMBPHVRXROMR-UHFFFAOYSA-N
XLogP3.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 3-(diethylamino)propionate
CID 79649
Ethyl 3-(dipropylamino)propanoate
CID 98749
N,N-Di-(beta-carboethoxyethyl)methylamine
CID 228362
3-Ethoxy-N-ethyl-N,N-dimethyl-3-oxopropan-1-aminium iodide
CID 30907
Ammonium, (2-carboxyethyl)diethylmethyl-, iodide, ethyl ester
CID 30909
Ethyl 3-(dimethylamino)-3-ethoxy-2,2-difluoropropanoate
CID 2758500
Methyl N,N-dibutyl-beta-alaninate
CID 104456
Triethyl 3,3',3''-nitrilotripropionate
CID 408989
Ethyl 3-(dibutylamino)propanoate
CID 88373
Ethyl 3-[(3-ethoxy-3-oxopropyl)-ethylamino]propanoate
CID 346205
Ethyl 3-[2-fluoropropyl(methyl)amino]propanoate
CID 44521775
Methyl 3-(diethylamino)-2,3,3-trifluoropropanoate
CID 134893756

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 3-(dibutylamino)propanoate?
The IUPAC name of 2,2,2-trifluoroethyl 3-(dibutylamino)propanoate (CID 59203953) is 2,2,2-trifluoroethyl 3-(dibutylamino)propanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 3-(dibutylamino)propanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 3-(dibutylamino)propanoate is CCCCN(CCCC)CCC(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 3-(dibutylamino)propanoate?
The InChIKey is NUMMBPHVRXROMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3NO2/c1-3-5-8-17(9-6-4-2)10-7-12(18)19-11-13(14,15)16/h3-11H2,1-2H3.
What are the key properties of 2,2,2-trifluoroethyl 3-(dibutylamino)propanoate?
2,2,2-trifluoroethyl 3-(dibutylamino)propanoate has a molecular weight of 283.33 g/mol, XLogP of 3.38, 10 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-(dibutylamino)propanoate is sourced from PubChem (CID 59203953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).