[(1R)-1-cyano-2,2,2-trifluoro-1-phenylethyl] acetate

C11H8F3NO2 — CID 14318225

IUPAC[(1R)-1-cyano-2,2,2-trifluoro-1-phenylethyl] acetate
SMILESCC(=O)O[C@@](C#N)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H8F3NO2/c1-8(16)17-10(7-15,11(12,13)14)9-5-3-2-4-6-9/h2-6H,1H3/t10-/m0/s1
InChIKeyPCHLVXGJSJOTKV-JTQLQIEISA-N
MW243.18 g/mol
LogP2.53
Rot. Bonds2

About [(1R)-1-cyano-2,2,2-trifluoro-1-phenylethyl] acetate

[(1R)-1-cyano-2,2,2-trifluoro-1-phenylethyl] acetate (PubChem CID 14318225) has the molecular formula C11H8F3NO2 and a molecular weight of 243.18 g/mol. Its IUPAC name is [(1R)-1-cyano-2,2,2-trifluoro-1-phenylethyl] acetate.

Molecular Properties

Compound Name[(1R)-1-cyano-2,2,2-trifluoro-1-phenylethyl] acetate
PubChem CID14318225
Molecular FormulaC11H8F3NO2
Molecular Weight243.18 g/mol
Exact Mass243.05
IUPAC Name[(1R)-1-cyano-2,2,2-trifluoro-1-phenylethyl] acetate
SMILESCC(=O)O[C@@](C#N)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H8F3NO2/c1-8(16)17-10(7-15,11(12,13)14)9-5-3-2-4-6-9/h2-6H,1H3/t10-/m0/s1
InChIKeyPCHLVXGJSJOTKV-JTQLQIEISA-N
XLogP2.53
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 ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

alpha,alpha-Dimethylbenzyl isobutyrate
CID 11830590
Benzenemethanol, alpha,alpha-dimethyl-, 1-acetate
CID 76963
2-(3-Cyano-4-methyl-5-phenyl-5-(trifluoromethyl)furan-2(5H)-ylidene)malononitrile
CID 11674067
Benzyl 2-cyanoacetate
CID 560818
(R)-alpha-Acetoxyphenylacetonitrile
CID 11041226
2-[3-Cyano-5-(2,4-difluorophenyl)-4,5-dimethylfuran-2-ylidene]propanedinitrile
CID 21337671
Methoxyphenyl(trifluoromethyl)acetonitrile
CID 589652
3,3-Dimethyl-2-phenyloxirane-2-carbonitrile
CID 228843
2-Methylbenzyl alcohol, trifluoroacetate
CID 2753147
Acetic acid alpha-(trifluoromethyl)benzyl ester
CID 11830905
1-Phenylethyl trifluoroacetate
CID 12886238
Trityl 2,2,2-trifluoroacetate
CID 15040012

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyano-2,2,2-trifluoro-1-phenylethyl] acetate?
The IUPAC name of [(1R)-1-cyano-2,2,2-trifluoro-1-phenylethyl] acetate (CID 14318225) is [(1R)-1-cyano-2,2,2-trifluoro-1-phenylethyl] acetate.
What is the SMILES notation for [(1R)-1-cyano-2,2,2-trifluoro-1-phenylethyl] acetate?
The canonical SMILES for [(1R)-1-cyano-2,2,2-trifluoro-1-phenylethyl] acetate is CC(=O)O[C@@](C#N)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(1R)-1-cyano-2,2,2-trifluoro-1-phenylethyl] acetate?
The InChIKey is PCHLVXGJSJOTKV-JTQLQIEISA-N. The full InChI is InChI=1S/C11H8F3NO2/c1-8(16)17-10(7-15,11(12,13)14)9-5-3-2-4-6-9/h2-6H,1H3/t10-/m0/s1.
What are the key properties of [(1R)-1-cyano-2,2,2-trifluoro-1-phenylethyl] acetate?
[(1R)-1-cyano-2,2,2-trifluoro-1-phenylethyl] acetate has a molecular weight of 243.18 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-cyano-2,2,2-trifluoro-1-phenylethyl] acetate is sourced from PubChem (CID 14318225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).