methyl (2S)-3,3,3-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]propanoate

C6H5F6NO3 — CID 56845696

IUPACmethyl (2S)-3,3,3-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCOC(=O)[C@H](NC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H5F6NO3/c1-16-3(14)2(5(7,8)9)13-4(15)6(10,11)12/h2H,1H3,(H,13,15)/t2-/m0/s1
InChIKeyRVKBAWWIYIJJSC-REOHCLBHSA-N
MW253.10 g/mol
LogP0.77
Rot. Bonds2

About methyl (2S)-3,3,3-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]propanoate

methyl (2S)-3,3,3-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 56845696) has the molecular formula C6H5F6NO3 and a molecular weight of 253.10 g/mol. Its IUPAC name is methyl (2S)-3,3,3-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3,3,3-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID56845696
Molecular FormulaC6H5F6NO3
Molecular Weight253.10 g/mol
Exact Mass253.02
IUPAC Namemethyl (2S)-3,3,3-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCOC(=O)[C@H](NC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H5F6NO3/c1-16-3(14)2(5(7,8)9)13-4(15)6(10,11)12/h2H,1H3,(H,13,15)/t2-/m0/s1
InChIKeyRVKBAWWIYIJJSC-REOHCLBHSA-N
XLogP0.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.10
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3,3,3-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of methyl (2S)-3,3,3-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]propanoate (CID 56845696) is methyl (2S)-3,3,3-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-3,3,3-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for methyl (2S)-3,3,3-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]propanoate is COC(=O)[C@H](NC(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of methyl (2S)-3,3,3-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is RVKBAWWIYIJJSC-REOHCLBHSA-N. The full InChI is InChI=1S/C6H5F6NO3/c1-16-3(14)2(5(7,8)9)13-4(15)6(10,11)12/h2H,1H3,(H,13,15)/t2-/m0/s1.
What are the key properties of methyl (2S)-3,3,3-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
methyl (2S)-3,3,3-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 253.10 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3,3,3-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 56845696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).