methyl (2S)-2-cyano-3,3,3-trifluoropropanoate

C5H4F3NO2 — CID 97049027

IUPACmethyl (2S)-2-cyano-3,3,3-trifluoropropanoate
SMILESCOC(=O)[C@H](C#N)C(F)(F)F
InChIInChI=1S/C5H4F3NO2/c1-11-4(10)3(2-9)5(6,7)8/h3H,1H3/t3-/m0/s1
InChIKeyCZDWOJBOMKIDRZ-VKHMYHEASA-N
MW167.09 g/mol
LogP0.86
Rot. Bonds1

About methyl (2S)-2-cyano-3,3,3-trifluoropropanoate

methyl (2S)-2-cyano-3,3,3-trifluoropropanoate (PubChem CID 97049027) has the molecular formula C5H4F3NO2 and a molecular weight of 167.09 g/mol. Its IUPAC name is methyl (2S)-2-cyano-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-cyano-3,3,3-trifluoropropanoate
PubChem CID97049027
Molecular FormulaC5H4F3NO2
Molecular Weight167.09 g/mol
Exact Mass167.02
IUPAC Namemethyl (2S)-2-cyano-3,3,3-trifluoropropanoate
SMILESCOC(=O)[C@H](C#N)C(F)(F)F
InChIInChI=1S/C5H4F3NO2/c1-11-4(10)3(2-9)5(6,7)8/h3H,1H3/t3-/m0/s1
InChIKeyCZDWOJBOMKIDRZ-VKHMYHEASA-N
XLogP0.86
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.09
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-cyano-3,3,3-trifluoropropanoate?
The IUPAC name of methyl (2S)-2-cyano-3,3,3-trifluoropropanoate (CID 97049027) is methyl (2S)-2-cyano-3,3,3-trifluoropropanoate.
What is the SMILES notation for methyl (2S)-2-cyano-3,3,3-trifluoropropanoate?
The canonical SMILES for methyl (2S)-2-cyano-3,3,3-trifluoropropanoate is COC(=O)[C@H](C#N)C(F)(F)F.
What is the InChIKey of methyl (2S)-2-cyano-3,3,3-trifluoropropanoate?
The InChIKey is CZDWOJBOMKIDRZ-VKHMYHEASA-N. The full InChI is InChI=1S/C5H4F3NO2/c1-11-4(10)3(2-9)5(6,7)8/h3H,1H3/t3-/m0/s1.
What are the key properties of methyl (2S)-2-cyano-3,3,3-trifluoropropanoate?
methyl (2S)-2-cyano-3,3,3-trifluoropropanoate has a molecular weight of 167.09 g/mol, XLogP of 0.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-cyano-3,3,3-trifluoropropanoate is sourced from PubChem (CID 97049027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).