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

C9H16F3NO2 — CID 59204042

IUPAC2,2,2-trifluoroethyl 3-(diethylamino)propanoate
SMILESCCN(CC)CCC(=O)OCC(F)(F)F
InChIInChI=1S/C9H16F3NO2/c1-3-13(4-2)6-5-8(14)15-7-9(10,11)12/h3-7H2,1-2H3
InChIKeyKTGBSSFVBSSKOV-UHFFFAOYSA-N
MW227.23 g/mol
LogP1.82
Rot. Bonds6

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

2,2,2-trifluoroethyl 3-(diethylamino)propanoate (PubChem CID 59204042) has the molecular formula C9H16F3NO2 and a molecular weight of 227.23 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3-(diethylamino)propanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3-(diethylamino)propanoate
PubChem CID59204042
Molecular FormulaC9H16F3NO2
Molecular Weight227.23 g/mol
Exact Mass227.11
IUPAC Name2,2,2-trifluoroethyl 3-(diethylamino)propanoate
SMILESCCN(CC)CCC(=O)OCC(F)(F)F
InChIInChI=1S/C9H16F3NO2/c1-3-13(4-2)6-5-8(14)15-7-9(10,11)12/h3-7H2,1-2H3
InChIKeyKTGBSSFVBSSKOV-UHFFFAOYSA-N
XLogP1.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 3-(diethylamino)propionate
CID 79649
Methyl 3-(diethylamino)propanoate
CID 219165
Ethyl 3-(dipropylamino)propanoate
CID 98749
N,N-Di-(beta-carboethoxyethyl)methylamine
CID 228362
1-Aziridinepropionic acid, 2,2,2-trifluoroethyl ester
CID 32213
(3-Ethoxy-3-oxopropyl)-trimethylazanium chloride
CID 49862510
Ammonium, (2-carboxyethyl)trimethyl-, iodide, ethyl ester
CID 29403
3-Ethoxy-N-ethyl-N,N-dimethyl-3-oxopropan-1-aminium iodide
CID 30907
Ammonium, (2-carboxyethyl)diethylmethyl-, iodide, ethyl ester
CID 30909
1-Aziridinepropionic acid, 2,2,3,3-tetrafluoropropyl ester
CID 32217
2,2,3,3,3-Pentafluoropropyl 3-(aziridin-1-yl)propanoate
CID 32218
Ethyl 3-(dimethylamino)-3-ethoxy-2,2-difluoropropanoate
CID 2758500

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 3-(diethylamino)propanoate?
The IUPAC name of 2,2,2-trifluoroethyl 3-(diethylamino)propanoate (CID 59204042) is 2,2,2-trifluoroethyl 3-(diethylamino)propanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 3-(diethylamino)propanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 3-(diethylamino)propanoate is CCN(CC)CCC(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 3-(diethylamino)propanoate?
The InChIKey is KTGBSSFVBSSKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2/c1-3-13(4-2)6-5-8(14)15-7-9(10,11)12/h3-7H2,1-2H3.
What are the key properties of 2,2,2-trifluoroethyl 3-(diethylamino)propanoate?
2,2,2-trifluoroethyl 3-(diethylamino)propanoate has a molecular weight of 227.23 g/mol, XLogP of 1.82, 6 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-(diethylamino)propanoate is sourced from PubChem (CID 59204042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).