[cyano-[2-(trifluoromethyl)phenyl]methyl] ethyl carbonate

C12H10F3NO3 — CID 56950806

IUPAC[cyano-[2-(trifluoromethyl)phenyl]methyl] ethyl carbonate
SMILESCCOC(=O)OC(C#N)c1ccccc1C(F)(F)F
InChIInChI=1S/C12H10F3NO3/c1-2-18-11(17)19-10(7-16)8-5-3-4-6-9(8)12(13,14)15/h3-6,10H,2H2,1H3
InChIKeyCTUBQANLYCMENY-UHFFFAOYSA-N
MW273.21 g/mol
LogP3.44
Rot. Bonds3

About [cyano-[2-(trifluoromethyl)phenyl]methyl] ethyl carbonate

[cyano-[2-(trifluoromethyl)phenyl]methyl] ethyl carbonate (PubChem CID 56950806) has the molecular formula C12H10F3NO3 and a molecular weight of 273.21 g/mol. Its IUPAC name is [cyano-[2-(trifluoromethyl)phenyl]methyl] ethyl carbonate.

Molecular Properties

Compound Name[cyano-[2-(trifluoromethyl)phenyl]methyl] ethyl carbonate
PubChem CID56950806
Molecular FormulaC12H10F3NO3
Molecular Weight273.21 g/mol
Exact Mass273.06
IUPAC Name[cyano-[2-(trifluoromethyl)phenyl]methyl] ethyl carbonate
SMILESCCOC(=O)OC(C#N)c1ccccc1C(F)(F)F
InChIInChI=1S/C12H10F3NO3/c1-2-18-11(17)19-10(7-16)8-5-3-4-6-9(8)12(13,14)15/h3-6,10H,2H2,1H3
InChIKeyCTUBQANLYCMENY-UHFFFAOYSA-N
XLogP3.44
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [cyano-[2-(trifluoromethyl)phenyl]methyl] ethyl carbonate?
The IUPAC name of [cyano-[2-(trifluoromethyl)phenyl]methyl] ethyl carbonate (CID 56950806) is [cyano-[2-(trifluoromethyl)phenyl]methyl] ethyl carbonate.
What is the SMILES notation for [cyano-[2-(trifluoromethyl)phenyl]methyl] ethyl carbonate?
The canonical SMILES for [cyano-[2-(trifluoromethyl)phenyl]methyl] ethyl carbonate is CCOC(=O)OC(C#N)c1ccccc1C(F)(F)F.
What is the InChIKey of [cyano-[2-(trifluoromethyl)phenyl]methyl] ethyl carbonate?
The InChIKey is CTUBQANLYCMENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3/c1-2-18-11(17)19-10(7-16)8-5-3-4-6-9(8)12(13,14)15/h3-6,10H,2H2,1H3.
What are the key properties of [cyano-[2-(trifluoromethyl)phenyl]methyl] ethyl carbonate?
[cyano-[2-(trifluoromethyl)phenyl]methyl] ethyl carbonate has a molecular weight of 273.21 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano-[2-(trifluoromethyl)phenyl]methyl] ethyl carbonate is sourced from PubChem (CID 56950806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).