methyl 3-cyano-2,2-difluoropropanoate

C5H5F2NO2 — CID 84716374

IUPACmethyl 3-cyano-2,2-difluoropropanoate
SMILESCOC(=O)C(F)(F)CC#N
InChIInChI=1S/C5H5F2NO2/c1-10-4(9)5(6,7)2-3-8/h2H2,1H3
InChIKeyFWWMDDUMUIKTTA-UHFFFAOYSA-N
MW149.10 g/mol
LogP0.71
Rot. Bonds2

About methyl 3-cyano-2,2-difluoropropanoate

methyl 3-cyano-2,2-difluoropropanoate (PubChem CID 84716374) has the molecular formula C5H5F2NO2 and a molecular weight of 149.10 g/mol. Its IUPAC name is methyl 3-cyano-2,2-difluoropropanoate.

Molecular Properties

Compound Namemethyl 3-cyano-2,2-difluoropropanoate
PubChem CID84716374
Molecular FormulaC5H5F2NO2
Molecular Weight149.10 g/mol
Exact Mass149.03
IUPAC Namemethyl 3-cyano-2,2-difluoropropanoate
SMILESCOC(=O)C(F)(F)CC#N
InChIInChI=1S/C5H5F2NO2/c1-10-4(9)5(6,7)2-3-8/h2H2,1H3
InChIKeyFWWMDDUMUIKTTA-UHFFFAOYSA-N
XLogP0.71
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.10
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-2,2-difluoropropanoate?
The IUPAC name of methyl 3-cyano-2,2-difluoropropanoate (CID 84716374) is methyl 3-cyano-2,2-difluoropropanoate.
What is the SMILES notation for methyl 3-cyano-2,2-difluoropropanoate?
The canonical SMILES for methyl 3-cyano-2,2-difluoropropanoate is COC(=O)C(F)(F)CC#N.
What is the InChIKey of methyl 3-cyano-2,2-difluoropropanoate?
The InChIKey is FWWMDDUMUIKTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F2NO2/c1-10-4(9)5(6,7)2-3-8/h2H2,1H3.
What are the key properties of methyl 3-cyano-2,2-difluoropropanoate?
methyl 3-cyano-2,2-difluoropropanoate has a molecular weight of 149.10 g/mol, XLogP of 0.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-2,2-difluoropropanoate is sourced from PubChem (CID 84716374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).