ethyl (2S)-2-cyano-2-fluoro-2-(4-methylphenyl)acetate

C12H12FNO2 — CID 11241499

IUPACethyl (2S)-2-cyano-2-fluoro-2-(4-methylphenyl)acetate
SMILESCCOC(=O)[C@@](F)(C#N)c1ccc(C)cc1
InChIInChI=1S/C12H12FNO2/c1-3-16-11(15)12(13,8-14)10-6-4-9(2)5-7-10/h4-7H,3H2,1-2H3/t12-/m1/s1
InChIKeyUHJASUSHZVHUFH-GFCCVEGCSA-N
MW221.23 g/mol
LogP2.25
Rot. Bonds3

About ethyl (2S)-2-cyano-2-fluoro-2-(4-methylphenyl)acetate

ethyl (2S)-2-cyano-2-fluoro-2-(4-methylphenyl)acetate (PubChem CID 11241499) has the molecular formula C12H12FNO2 and a molecular weight of 221.23 g/mol. Its IUPAC name is ethyl (2S)-2-cyano-2-fluoro-2-(4-methylphenyl)acetate.

Molecular Properties

Compound Nameethyl (2S)-2-cyano-2-fluoro-2-(4-methylphenyl)acetate
PubChem CID11241499
Molecular FormulaC12H12FNO2
Molecular Weight221.23 g/mol
Exact Mass221.09
IUPAC Nameethyl (2S)-2-cyano-2-fluoro-2-(4-methylphenyl)acetate
SMILESCCOC(=O)[C@@](F)(C#N)c1ccc(C)cc1
InChIInChI=1S/C12H12FNO2/c1-3-16-11(15)12(13,8-14)10-6-4-9(2)5-7-10/h4-7H,3H2,1-2H3/t12-/m1/s1
InChIKeyUHJASUSHZVHUFH-GFCCVEGCSA-N
XLogP2.25
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl phenylacetate
CID 7590
Propyl phenylacetate
CID 221641
Benzeneacetic acid, alpha-methyl-, ethyl ester
CID 99643
Methyl p-tert-butylphenylacetate
CID 605629
4-Biphenylylacetic acid ethyl ester
CID 26436
Ethyl 3-cyano-3-phenylpyruvate
CID 22845
Fluenetil
CID 20288
Ibuprofen methyl ester
CID 109101
Benzeneacetic acid, alpha-ethyl-, ethyl ester
CID 97713
4-Cyanophenylacetic acid
CID 79587
Ethyl p-tolylacetate
CID 84175
Ethyl phenylcyanoacetate
CID 95298

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-cyano-2-fluoro-2-(4-methylphenyl)acetate?
The IUPAC name of ethyl (2S)-2-cyano-2-fluoro-2-(4-methylphenyl)acetate (CID 11241499) is ethyl (2S)-2-cyano-2-fluoro-2-(4-methylphenyl)acetate.
What is the SMILES notation for ethyl (2S)-2-cyano-2-fluoro-2-(4-methylphenyl)acetate?
The canonical SMILES for ethyl (2S)-2-cyano-2-fluoro-2-(4-methylphenyl)acetate is CCOC(=O)[C@@](F)(C#N)c1ccc(C)cc1.
What is the InChIKey of ethyl (2S)-2-cyano-2-fluoro-2-(4-methylphenyl)acetate?
The InChIKey is UHJASUSHZVHUFH-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H12FNO2/c1-3-16-11(15)12(13,8-14)10-6-4-9(2)5-7-10/h4-7H,3H2,1-2H3/t12-/m1/s1.
What are the key properties of ethyl (2S)-2-cyano-2-fluoro-2-(4-methylphenyl)acetate?
ethyl (2S)-2-cyano-2-fluoro-2-(4-methylphenyl)acetate has a molecular weight of 221.23 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-cyano-2-fluoro-2-(4-methylphenyl)acetate is sourced from PubChem (CID 11241499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).