[4-(trifluoromethyl)phenyl]methyl 2-cyanoacetate

C11H8F3NO2 — CID 86235887

IUPAC[4-(trifluoromethyl)phenyl]methyl 2-cyanoacetate
SMILESN#CCC(=O)OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H8F3NO2/c12-11(13,14)9-3-1-8(2-4-9)7-17-10(16)5-6-15/h1-4H,5,7H2
InChIKeyWRWACDPJOQJNEA-UHFFFAOYSA-N
MW243.18 g/mol
LogP2.66
Rot. Bonds3

About [4-(trifluoromethyl)phenyl]methyl 2-cyanoacetate

[4-(trifluoromethyl)phenyl]methyl 2-cyanoacetate (PubChem CID 86235887) has the molecular formula C11H8F3NO2 and a molecular weight of 243.18 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl]methyl 2-cyanoacetate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl]methyl 2-cyanoacetate
PubChem CID86235887
Molecular FormulaC11H8F3NO2
Molecular Weight243.18 g/mol
Exact Mass243.05
IUPAC Name[4-(trifluoromethyl)phenyl]methyl 2-cyanoacetate
SMILESN#CCC(=O)OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H8F3NO2/c12-11(13,14)9-3-1-8(2-4-9)7-17-10(16)5-6-15/h1-4H,5,7H2
InChIKeyWRWACDPJOQJNEA-UHFFFAOYSA-N
XLogP2.66
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl]methyl 2-cyanoacetate?
The IUPAC name of [4-(trifluoromethyl)phenyl]methyl 2-cyanoacetate (CID 86235887) is [4-(trifluoromethyl)phenyl]methyl 2-cyanoacetate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl]methyl 2-cyanoacetate?
The canonical SMILES for [4-(trifluoromethyl)phenyl]methyl 2-cyanoacetate is N#CCC(=O)OCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [4-(trifluoromethyl)phenyl]methyl 2-cyanoacetate?
The InChIKey is WRWACDPJOQJNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO2/c12-11(13,14)9-3-1-8(2-4-9)7-17-10(16)5-6-15/h1-4H,5,7H2.
What are the key properties of [4-(trifluoromethyl)phenyl]methyl 2-cyanoacetate?
[4-(trifluoromethyl)phenyl]methyl 2-cyanoacetate has a molecular weight of 243.18 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl]methyl 2-cyanoacetate is sourced from PubChem (CID 86235887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).