2,2,2-trifluoroethyl (2S)-2-acetamido-3-methylbutanoate

C9H14F3NO3 — CID 135044606

IUPAC2,2,2-trifluoroethyl (2S)-2-acetamido-3-methylbutanoate
SMILESCC(=O)N[C@H](C(=O)OCC(F)(F)F)C(C)C
InChIInChI=1S/C9H14F3NO3/c1-5(2)7(13-6(3)14)8(15)16-4-9(10,11)12/h5,7H,4H2,1-3H3,(H,13,14)/t7-/m0/s1
InChIKeyXZOFMLWDNIWLJZ-ZETCQYMHSA-N
MW241.21 g/mol
LogP1.25
Rot. Bonds4

About 2,2,2-trifluoroethyl (2S)-2-acetamido-3-methylbutanoate

2,2,2-trifluoroethyl (2S)-2-acetamido-3-methylbutanoate (PubChem CID 135044606) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (2S)-2-acetamido-3-methylbutanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (2S)-2-acetamido-3-methylbutanoate
PubChem CID135044606
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Name2,2,2-trifluoroethyl (2S)-2-acetamido-3-methylbutanoate
SMILESCC(=O)N[C@H](C(=O)OCC(F)(F)F)C(C)C
InChIInChI=1S/C9H14F3NO3/c1-5(2)7(13-6(3)14)8(15)16-4-9(10,11)12/h5,7H,4H2,1-3H3,(H,13,14)/t7-/m0/s1
InChIKeyXZOFMLWDNIWLJZ-ZETCQYMHSA-N
XLogP1.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (2S)-2-acetamido-3-methylbutanoate?
The IUPAC name of 2,2,2-trifluoroethyl (2S)-2-acetamido-3-methylbutanoate (CID 135044606) is 2,2,2-trifluoroethyl (2S)-2-acetamido-3-methylbutanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl (2S)-2-acetamido-3-methylbutanoate?
The canonical SMILES for 2,2,2-trifluoroethyl (2S)-2-acetamido-3-methylbutanoate is CC(=O)N[C@H](C(=O)OCC(F)(F)F)C(C)C.
What is the InChIKey of 2,2,2-trifluoroethyl (2S)-2-acetamido-3-methylbutanoate?
The InChIKey is XZOFMLWDNIWLJZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H14F3NO3/c1-5(2)7(13-6(3)14)8(15)16-4-9(10,11)12/h5,7H,4H2,1-3H3,(H,13,14)/t7-/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl (2S)-2-acetamido-3-methylbutanoate?
2,2,2-trifluoroethyl (2S)-2-acetamido-3-methylbutanoate has a molecular weight of 241.21 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (2S)-2-acetamido-3-methylbutanoate is sourced from PubChem (CID 135044606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).