ethyl 2-(4-cyano-2-methylphenyl)-2,2-difluoroacetate

C12H11F2NO2 — CID 73427446

IUPACethyl 2-(4-cyano-2-methylphenyl)-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1ccc(C#N)cc1C
InChIInChI=1S/C12H11F2NO2/c1-3-17-11(16)12(13,14)10-5-4-9(7-15)6-8(10)2/h4-6H,3H2,1-2H3
InChIKeyYPBAFCPTVOGRGB-UHFFFAOYSA-N
MW239.22 g/mol
LogP2.52
Rot. Bonds3

About ethyl 2-(4-cyano-2-methylphenyl)-2,2-difluoroacetate

ethyl 2-(4-cyano-2-methylphenyl)-2,2-difluoroacetate (PubChem CID 73427446) has the molecular formula C12H11F2NO2 and a molecular weight of 239.22 g/mol. Its IUPAC name is ethyl 2-(4-cyano-2-methylphenyl)-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-(4-cyano-2-methylphenyl)-2,2-difluoroacetate
PubChem CID73427446
Molecular FormulaC12H11F2NO2
Molecular Weight239.22 g/mol
Exact Mass239.08
IUPAC Nameethyl 2-(4-cyano-2-methylphenyl)-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1ccc(C#N)cc1C
InChIInChI=1S/C12H11F2NO2/c1-3-17-11(16)12(13,14)10-5-4-9(7-15)6-8(10)2/h4-6H,3H2,1-2H3
InChIKeyYPBAFCPTVOGRGB-UHFFFAOYSA-N
XLogP2.52
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.22
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-cyano-2-methylphenyl)-2,2-difluoroacetate?
The IUPAC name of ethyl 2-(4-cyano-2-methylphenyl)-2,2-difluoroacetate (CID 73427446) is ethyl 2-(4-cyano-2-methylphenyl)-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-(4-cyano-2-methylphenyl)-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-(4-cyano-2-methylphenyl)-2,2-difluoroacetate is CCOC(=O)C(F)(F)c1ccc(C#N)cc1C.
What is the InChIKey of ethyl 2-(4-cyano-2-methylphenyl)-2,2-difluoroacetate?
The InChIKey is YPBAFCPTVOGRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO2/c1-3-17-11(16)12(13,14)10-5-4-9(7-15)6-8(10)2/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 2-(4-cyano-2-methylphenyl)-2,2-difluoroacetate?
ethyl 2-(4-cyano-2-methylphenyl)-2,2-difluoroacetate has a molecular weight of 239.22 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-cyano-2-methylphenyl)-2,2-difluoroacetate is sourced from PubChem (CID 73427446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).