2-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]ethyl 2,2,2-trifluoroacetate

C9H11F6NO3 — CID 91712837

IUPAC2-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]ethyl 2,2,2-trifluoroacetate
SMILESCC(C)N(CCOC(=O)C(F)(F)F)C(=O)C(F)(F)F
InChIInChI=1S/C9H11F6NO3/c1-5(2)16(6(17)8(10,11)12)3-4-19-7(18)9(13,14)15/h5H,3-4H2,1-2H3
InChIKeyKTOOQRYBIWTNRO-UHFFFAOYSA-N
MW295.18 g/mol
LogP1.89
Rot. Bonds4

About 2-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]ethyl 2,2,2-trifluoroacetate

2-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]ethyl 2,2,2-trifluoroacetate (PubChem CID 91712837) has the molecular formula C9H11F6NO3 and a molecular weight of 295.18 g/mol. Its IUPAC name is 2-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]ethyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]ethyl 2,2,2-trifluoroacetate
PubChem CID91712837
Molecular FormulaC9H11F6NO3
Molecular Weight295.18 g/mol
Exact Mass295.06
IUPAC Name2-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]ethyl 2,2,2-trifluoroacetate
SMILESCC(C)N(CCOC(=O)C(F)(F)F)C(=O)C(F)(F)F
InChIInChI=1S/C9H11F6NO3/c1-5(2)16(6(17)8(10,11)12)3-4-19-7(18)9(13,14)15/h5H,3-4H2,1-2H3
InChIKeyKTOOQRYBIWTNRO-UHFFFAOYSA-N
XLogP1.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Sarcosine, n-pentafluoropropionyl-, propyl ester
CID 91730517
2-(Diethylamino)ethyl 2,2,3,3,3-pentafluoropropanoate
CID 57824068
2-(2,2,2-Trifluoro-N-methylacetamido)ethyl 2,2,2-trifluoroacetate
CID 88327225
Glycine, N-methyl-N-(trifluoroacetyl)-, butyl ester
CID 587635
Glycine, N-methyl-N-(trifluoroacetyl)-, 1-methylpropyl ester
CID 587680
Butan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate
CID 592911
Butyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate
CID 592913
Butyl N-(trifluoroacetyl)-N-ethylglycinate
CID 592990
Glycine, N-methyl-N-(trifluoroacetyl)-, 1-methylpropyl ester, (S)-
CID 22216825
L-Alanine, N-methyl-N-(trifluoroacetyl)-, butyl ester
CID 22217129
Ethyl 2-[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]acetate
CID 44190410
ethyl 2-(2,2,2-trifluoro-N-methylacetamido)acetate
CID 54595828

Frequently Asked Questions

What is the IUPAC name of 2-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]ethyl 2,2,2-trifluoroacetate?
The IUPAC name of 2-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]ethyl 2,2,2-trifluoroacetate (CID 91712837) is 2-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]ethyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 2-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]ethyl 2,2,2-trifluoroacetate?
The canonical SMILES for 2-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]ethyl 2,2,2-trifluoroacetate is CC(C)N(CCOC(=O)C(F)(F)F)C(=O)C(F)(F)F.
What is the InChIKey of 2-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]ethyl 2,2,2-trifluoroacetate?
The InChIKey is KTOOQRYBIWTNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F6NO3/c1-5(2)16(6(17)8(10,11)12)3-4-19-7(18)9(13,14)15/h5H,3-4H2,1-2H3.
What are the key properties of 2-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]ethyl 2,2,2-trifluoroacetate?
2-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]ethyl 2,2,2-trifluoroacetate has a molecular weight of 295.18 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]ethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 91712837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).