ethyl 2-[4,4-dimethylpentanoyl(2,2,2-trifluoroethyl)amino]acetate

C13H22F3NO3 — CID 157099819

IUPACethyl 2-[4,4-dimethylpentanoyl(2,2,2-trifluoroethyl)amino]acetate
SMILESCCOC(=O)CN(CC(F)(F)F)C(=O)CCC(C)(C)C
InChIInChI=1S/C13H22F3NO3/c1-5-20-11(19)8-17(9-13(14,15)16)10(18)6-7-12(2,3)4/h5-9H2,1-4H3
InChIKeyAFQDRKFJIPSVLW-UHFFFAOYSA-N
MW297.32 g/mol
LogP2.77
Rot. Bonds6

About ethyl 2-[4,4-dimethylpentanoyl(2,2,2-trifluoroethyl)amino]acetate

ethyl 2-[4,4-dimethylpentanoyl(2,2,2-trifluoroethyl)amino]acetate (PubChem CID 157099819) has the molecular formula C13H22F3NO3 and a molecular weight of 297.32 g/mol. Its IUPAC name is ethyl 2-[4,4-dimethylpentanoyl(2,2,2-trifluoroethyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[4,4-dimethylpentanoyl(2,2,2-trifluoroethyl)amino]acetate
PubChem CID157099819
Molecular FormulaC13H22F3NO3
Molecular Weight297.32 g/mol
Exact Mass297.16
IUPAC Nameethyl 2-[4,4-dimethylpentanoyl(2,2,2-trifluoroethyl)amino]acetate
SMILESCCOC(=O)CN(CC(F)(F)F)C(=O)CCC(C)(C)C
InChIInChI=1S/C13H22F3NO3/c1-5-20-11(19)8-17(9-13(14,15)16)10(18)6-7-12(2,3)4/h5-9H2,1-4H3
InChIKeyAFQDRKFJIPSVLW-UHFFFAOYSA-N
XLogP2.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[butyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate
CID 60778332
2-[(4-ethoxy-4-oxobutyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79264664
ethyl 2-[prop-2-enyl(2,2,2-trifluoroethyl)amino]acetate
CID 78977809
ethyl 2-[methyl(4,4,4-trifluorobutyl)amino]acetate
CID 115518030
ethyl 2-[(2-tert-butylsulfanylacetyl)-ethylamino]acetate
CID 54901432
ethyl 2-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetate
CID 52804139
methyl 3-[butanoyl(2,2,2-trifluoroethyl)amino]propanoate
CID 60794156
tert-butyl 3-[bis(2-ethoxy-2-oxoethyl)amino]-3-oxopropanoate
CID 142661565
ethyl 2-[ethyl(hexanoyl)amino]acetate
CID 61022826
ethyl 2-[tert-butylcarbamoyl(ethyl)amino]acetate
CID 61012269
ethyl 2-(dimethylamino)acetate;hydrochloride
CID 86629091
ethane;ethyl 2-(dimethylamino)acetate
CID 170607054

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4,4-dimethylpentanoyl(2,2,2-trifluoroethyl)amino]acetate?
The IUPAC name of ethyl 2-[4,4-dimethylpentanoyl(2,2,2-trifluoroethyl)amino]acetate (CID 157099819) is ethyl 2-[4,4-dimethylpentanoyl(2,2,2-trifluoroethyl)amino]acetate.
What is the SMILES notation for ethyl 2-[4,4-dimethylpentanoyl(2,2,2-trifluoroethyl)amino]acetate?
The canonical SMILES for ethyl 2-[4,4-dimethylpentanoyl(2,2,2-trifluoroethyl)amino]acetate is CCOC(=O)CN(CC(F)(F)F)C(=O)CCC(C)(C)C.
What is the InChIKey of ethyl 2-[4,4-dimethylpentanoyl(2,2,2-trifluoroethyl)amino]acetate?
The InChIKey is AFQDRKFJIPSVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO3/c1-5-20-11(19)8-17(9-13(14,15)16)10(18)6-7-12(2,3)4/h5-9H2,1-4H3.
What are the key properties of ethyl 2-[4,4-dimethylpentanoyl(2,2,2-trifluoroethyl)amino]acetate?
ethyl 2-[4,4-dimethylpentanoyl(2,2,2-trifluoroethyl)amino]acetate has a molecular weight of 297.32 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4,4-dimethylpentanoyl(2,2,2-trifluoroethyl)amino]acetate is sourced from PubChem (CID 157099819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).