methyl 2-cyano-3,3,3-trifluoropropanoate

C5H4F3NO2 — CID 13398030

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

About methyl 2-cyano-3,3,3-trifluoropropanoate

methyl 2-cyano-3,3,3-trifluoropropanoate (PubChem CID 13398030) has the molecular formula C5H4F3NO2 and a molecular weight of 167.09 g/mol. Its IUPAC name is methyl 2-cyano-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Namemethyl 2-cyano-3,3,3-trifluoropropanoate
PubChem CID13398030
Molecular FormulaC5H4F3NO2
Molecular Weight167.09 g/mol
Exact Mass167.02
IUPAC Namemethyl 2-cyano-3,3,3-trifluoropropanoate
SMILESCOC(=O)C(C#N)C(F)(F)F
InChIInChI=1S/C5H4F3NO2/c1-11-4(10)3(2-9)5(6,7)8/h3H,1H3
InChIKeyCZDWOJBOMKIDRZ-UHFFFAOYSA-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 2-cyano-3,3,3-trifluoropropanoate?
The IUPAC name of methyl 2-cyano-3,3,3-trifluoropropanoate (CID 13398030) is methyl 2-cyano-3,3,3-trifluoropropanoate.
What is the SMILES notation for methyl 2-cyano-3,3,3-trifluoropropanoate?
The canonical SMILES for methyl 2-cyano-3,3,3-trifluoropropanoate is COC(=O)C(C#N)C(F)(F)F.
What is the InChIKey of methyl 2-cyano-3,3,3-trifluoropropanoate?
The InChIKey is CZDWOJBOMKIDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F3NO2/c1-11-4(10)3(2-9)5(6,7)8/h3H,1H3.
What are the key properties of methyl 2-cyano-3,3,3-trifluoropropanoate?
methyl 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 2-cyano-3,3,3-trifluoropropanoate is sourced from PubChem (CID 13398030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).