(1-cyano-2,2,2-trifluoro-1-phenylethyl) acetate

C11H8F3NO2 — CID 14318224

IUPAC(1-cyano-2,2,2-trifluoro-1-phenylethyl) acetate
SMILESCC(=O)OC(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
InChIKeyPCHLVXGJSJOTKV-UHFFFAOYSA-N
MW243.18 g/mol
LogP2.53
Rot. Bonds2

About (1-cyano-2,2,2-trifluoro-1-phenylethyl) acetate

(1-cyano-2,2,2-trifluoro-1-phenylethyl) acetate (PubChem CID 14318224) has the molecular formula C11H8F3NO2 and a molecular weight of 243.18 g/mol. Its IUPAC name is (1-cyano-2,2,2-trifluoro-1-phenylethyl) acetate.

Molecular Properties

Compound Name(1-cyano-2,2,2-trifluoro-1-phenylethyl) acetate
PubChem CID14318224
Molecular FormulaC11H8F3NO2
Molecular Weight243.18 g/mol
Exact Mass243.05
IUPAC Name(1-cyano-2,2,2-trifluoro-1-phenylethyl) acetate
SMILESCC(=O)OC(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
InChIKeyPCHLVXGJSJOTKV-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of (1-cyano-2,2,2-trifluoro-1-phenylethyl) acetate?
The IUPAC name of (1-cyano-2,2,2-trifluoro-1-phenylethyl) acetate (CID 14318224) is (1-cyano-2,2,2-trifluoro-1-phenylethyl) acetate.
What is the SMILES notation for (1-cyano-2,2,2-trifluoro-1-phenylethyl) acetate?
The canonical SMILES for (1-cyano-2,2,2-trifluoro-1-phenylethyl) acetate is CC(=O)OC(C#N)(c1ccccc1)C(F)(F)F.
What is the InChIKey of (1-cyano-2,2,2-trifluoro-1-phenylethyl) acetate?
The InChIKey is PCHLVXGJSJOTKV-UHFFFAOYSA-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.
What are the key properties of (1-cyano-2,2,2-trifluoro-1-phenylethyl) acetate?
(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 (1-cyano-2,2,2-trifluoro-1-phenylethyl) acetate is sourced from PubChem (CID 14318224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).