[(2S)-3-cyano-1,1,1-trifluoropropan-2-yl] 2,2,2-trifluoroacetate

C6H3F6NO2 — CID 10014288

IUPAC[(2S)-3-cyano-1,1,1-trifluoropropan-2-yl] 2,2,2-trifluoroacetate
SMILESN#CC[C@H](OC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H3F6NO2/c7-5(8,9)3(1-2-13)15-4(14)6(10,11)12/h3H,1H2/t3-/m0/s1
InChIKeyRNTQNEORRDCJPY-VKHMYHEASA-N
MW235.08 g/mol
LogP1.94
Rot. Bonds2

About [(2S)-3-cyano-1,1,1-trifluoropropan-2-yl] 2,2,2-trifluoroacetate

[(2S)-3-cyano-1,1,1-trifluoropropan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 10014288) has the molecular formula C6H3F6NO2 and a molecular weight of 235.08 g/mol. Its IUPAC name is [(2S)-3-cyano-1,1,1-trifluoropropan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2S)-3-cyano-1,1,1-trifluoropropan-2-yl] 2,2,2-trifluoroacetate
PubChem CID10014288
Molecular FormulaC6H3F6NO2
Molecular Weight235.08 g/mol
Exact Mass235.01
IUPAC Name[(2S)-3-cyano-1,1,1-trifluoropropan-2-yl] 2,2,2-trifluoroacetate
SMILESN#CC[C@H](OC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H3F6NO2/c7-5(8,9)3(1-2-13)15-4(14)6(10,11)12/h3H,1H2/t3-/m0/s1
InChIKeyRNTQNEORRDCJPY-VKHMYHEASA-N
XLogP1.94
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.08
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-cyano-1,1,1-trifluoropropan-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2S)-3-cyano-1,1,1-trifluoropropan-2-yl] 2,2,2-trifluoroacetate (CID 10014288) is [(2S)-3-cyano-1,1,1-trifluoropropan-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2S)-3-cyano-1,1,1-trifluoropropan-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2S)-3-cyano-1,1,1-trifluoropropan-2-yl] 2,2,2-trifluoroacetate is N#CC[C@H](OC(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [(2S)-3-cyano-1,1,1-trifluoropropan-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is RNTQNEORRDCJPY-VKHMYHEASA-N. The full InChI is InChI=1S/C6H3F6NO2/c7-5(8,9)3(1-2-13)15-4(14)6(10,11)12/h3H,1H2/t3-/m0/s1.
What are the key properties of [(2S)-3-cyano-1,1,1-trifluoropropan-2-yl] 2,2,2-trifluoroacetate?
[(2S)-3-cyano-1,1,1-trifluoropropan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 235.08 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-cyano-1,1,1-trifluoropropan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 10014288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).