[(S)-cyano-[4-(trifluoromethyl)phenyl]methyl] ethyl carbonate

C12H10F3NO3 — CID 11173344

IUPAC[(S)-cyano-[4-(trifluoromethyl)phenyl]methyl] ethyl carbonate
SMILESCCOC(=O)O[C@H](C#N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H10F3NO3/c1-2-18-11(17)19-10(7-16)8-3-5-9(6-4-8)12(13,14)15/h3-6,10H,2H2,1H3/t10-/m1/s1
InChIKeyIUHYETHAOKKVLU-SNVBAGLBSA-N
MW273.21 g/mol
LogP3.44
Rot. Bonds3

About [(S)-cyano-[4-(trifluoromethyl)phenyl]methyl] ethyl carbonate

[(S)-cyano-[4-(trifluoromethyl)phenyl]methyl] ethyl carbonate (PubChem CID 11173344) has the molecular formula C12H10F3NO3 and a molecular weight of 273.21 g/mol. Its IUPAC name is [(S)-cyano-[4-(trifluoromethyl)phenyl]methyl] ethyl carbonate.

Molecular Properties

Compound Name[(S)-cyano-[4-(trifluoromethyl)phenyl]methyl] ethyl carbonate
PubChem CID11173344
Molecular FormulaC12H10F3NO3
Molecular Weight273.21 g/mol
Exact Mass273.06
IUPAC Name[(S)-cyano-[4-(trifluoromethyl)phenyl]methyl] ethyl carbonate
SMILESCCOC(=O)O[C@H](C#N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H10F3NO3/c1-2-18-11(17)19-10(7-16)8-3-5-9(6-4-8)12(13,14)15/h3-6,10H,2H2,1H3/t10-/m1/s1
InChIKeyIUHYETHAOKKVLU-SNVBAGLBSA-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 [(S)-cyano-[4-(trifluoromethyl)phenyl]methyl] ethyl carbonate?
The IUPAC name of [(S)-cyano-[4-(trifluoromethyl)phenyl]methyl] ethyl carbonate (CID 11173344) is [(S)-cyano-[4-(trifluoromethyl)phenyl]methyl] ethyl carbonate.
What is the SMILES notation for [(S)-cyano-[4-(trifluoromethyl)phenyl]methyl] ethyl carbonate?
The canonical SMILES for [(S)-cyano-[4-(trifluoromethyl)phenyl]methyl] ethyl carbonate is CCOC(=O)O[C@H](C#N)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(S)-cyano-[4-(trifluoromethyl)phenyl]methyl] ethyl carbonate?
The InChIKey is IUHYETHAOKKVLU-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H10F3NO3/c1-2-18-11(17)19-10(7-16)8-3-5-9(6-4-8)12(13,14)15/h3-6,10H,2H2,1H3/t10-/m1/s1.
What are the key properties of [(S)-cyano-[4-(trifluoromethyl)phenyl]methyl] ethyl carbonate?
[(S)-cyano-[4-(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 [(S)-cyano-[4-(trifluoromethyl)phenyl]methyl] ethyl carbonate is sourced from PubChem (CID 11173344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).