[(S)-cyano-[4-(trifluoromethyl)phenyl]methyl] acetate

C11H8F3NO2 — CID 11436462

IUPAC[(S)-cyano-[4-(trifluoromethyl)phenyl]methyl] acetate
SMILESCC(=O)O[C@H](C#N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H8F3NO2/c1-7(16)17-10(6-15)8-2-4-9(5-3-8)11(12,13)14/h2-5,10H,1H3/t10-/m1/s1
InChIKeyPNTSBTAVPHHZMK-SNVBAGLBSA-N
MW243.18 g/mol
LogP2.83
Rot. Bonds2

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

[(S)-cyano-[4-(trifluoromethyl)phenyl]methyl] acetate (PubChem CID 11436462) has the molecular formula C11H8F3NO2 and a molecular weight of 243.18 g/mol. Its IUPAC name is [(S)-cyano-[4-(trifluoromethyl)phenyl]methyl] acetate.

Molecular Properties

Compound Name[(S)-cyano-[4-(trifluoromethyl)phenyl]methyl] acetate
PubChem CID11436462
Molecular FormulaC11H8F3NO2
Molecular Weight243.18 g/mol
Exact Mass243.05
IUPAC Name[(S)-cyano-[4-(trifluoromethyl)phenyl]methyl] acetate
SMILESCC(=O)O[C@H](C#N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H8F3NO2/c1-7(16)17-10(6-15)8-2-4-9(5-3-8)11(12,13)14/h2-5,10H,1H3/t10-/m1/s1
InChIKeyPNTSBTAVPHHZMK-SNVBAGLBSA-N
XLogP2.83
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(S)-cyano-[4-(trifluoromethyl)phenyl]methyl] acetate?
The IUPAC name of [(S)-cyano-[4-(trifluoromethyl)phenyl]methyl] acetate (CID 11436462) is [(S)-cyano-[4-(trifluoromethyl)phenyl]methyl] acetate.
What is the SMILES notation for [(S)-cyano-[4-(trifluoromethyl)phenyl]methyl] acetate?
The canonical SMILES for [(S)-cyano-[4-(trifluoromethyl)phenyl]methyl] acetate is CC(=O)O[C@H](C#N)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(S)-cyano-[4-(trifluoromethyl)phenyl]methyl] acetate?
The InChIKey is PNTSBTAVPHHZMK-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H8F3NO2/c1-7(16)17-10(6-15)8-2-4-9(5-3-8)11(12,13)14/h2-5,10H,1H3/t10-/m1/s1.
What are the key properties of [(S)-cyano-[4-(trifluoromethyl)phenyl]methyl] acetate?
[(S)-cyano-[4-(trifluoromethyl)phenyl]methyl] acetate has a molecular weight of 243.18 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-cyano-[4-(trifluoromethyl)phenyl]methyl] acetate is sourced from PubChem (CID 11436462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).