methyl 2-cyano-2-fluoroacetate

C4H4FNO2 — CID 14028552

IUPACmethyl 2-cyano-2-fluoroacetate
SMILESCOC(=O)C(F)C#N
InChIInChI=1S/C4H4FNO2/c1-8-4(7)3(5)2-6/h3H,1H3
InChIKeyNAUHWNYAWFVLID-UHFFFAOYSA-N
MW117.08 g/mol
LogP0.02
Rot. Bonds1

About methyl 2-cyano-2-fluoroacetate

methyl 2-cyano-2-fluoroacetate (PubChem CID 14028552) has the molecular formula C4H4FNO2 and a molecular weight of 117.08 g/mol. Its IUPAC name is methyl 2-cyano-2-fluoroacetate.

Molecular Properties

Compound Namemethyl 2-cyano-2-fluoroacetate
PubChem CID14028552
Molecular FormulaC4H4FNO2
Molecular Weight117.08 g/mol
Exact Mass117.02
IUPAC Namemethyl 2-cyano-2-fluoroacetate
SMILESCOC(=O)C(F)C#N
InChIInChI=1S/C4H4FNO2/c1-8-4(7)3(5)2-6/h3H,1H3
InChIKeyNAUHWNYAWFVLID-UHFFFAOYSA-N
XLogP0.02
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.08
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-2-fluoroacetate?
The IUPAC name of methyl 2-cyano-2-fluoroacetate (CID 14028552) is methyl 2-cyano-2-fluoroacetate.
What is the SMILES notation for methyl 2-cyano-2-fluoroacetate?
The canonical SMILES for methyl 2-cyano-2-fluoroacetate is COC(=O)C(F)C#N.
What is the InChIKey of methyl 2-cyano-2-fluoroacetate?
The InChIKey is NAUHWNYAWFVLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4FNO2/c1-8-4(7)3(5)2-6/h3H,1H3.
What are the key properties of methyl 2-cyano-2-fluoroacetate?
methyl 2-cyano-2-fluoroacetate has a molecular weight of 117.08 g/mol, XLogP of 0.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-2-fluoroacetate is sourced from PubChem (CID 14028552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).