ethyl (2S)-2-cyano-2-[2-(trifluoromethyl)phenyl]acetate

C12H10F3NO2 — CID 124572510

IUPACethyl (2S)-2-cyano-2-[2-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)[C@H](C#N)c1ccccc1C(F)(F)F
InChIInChI=1S/C12H10F3NO2/c1-2-18-11(17)9(7-16)8-5-3-4-6-10(8)12(13,14)15/h3-6,9H,2H2,1H3/t9-/m1/s1
InChIKeyFSOFXRIIRMZBAE-SECBINFHSA-N
MW257.21 g/mol
LogP2.88
Rot. Bonds3

About ethyl (2S)-2-cyano-2-[2-(trifluoromethyl)phenyl]acetate

ethyl (2S)-2-cyano-2-[2-(trifluoromethyl)phenyl]acetate (PubChem CID 124572510) has the molecular formula C12H10F3NO2 and a molecular weight of 257.21 g/mol. Its IUPAC name is ethyl (2S)-2-cyano-2-[2-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-cyano-2-[2-(trifluoromethyl)phenyl]acetate
PubChem CID124572510
Molecular FormulaC12H10F3NO2
Molecular Weight257.21 g/mol
Exact Mass257.07
IUPAC Nameethyl (2S)-2-cyano-2-[2-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)[C@H](C#N)c1ccccc1C(F)(F)F
InChIInChI=1S/C12H10F3NO2/c1-2-18-11(17)9(7-16)8-5-3-4-6-10(8)12(13,14)15/h3-6,9H,2H2,1H3/t9-/m1/s1
InChIKeyFSOFXRIIRMZBAE-SECBINFHSA-N
XLogP2.88
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-cyano-2-(2-methoxyphenyl)acetate
CID 13432076
ethyl 2,3-dihydroxy-3-[2-(trifluoromethyl)phenyl]propanoate
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ethyl 2-cyano-2-naphthalen-1-ylacetate
CID 11031963
ethyl (3R)-3-amino-3-[2-(trifluoromethyl)phenyl]propanoate
CID 29059632
ethyl 2-cyano-3-[2-(trifluoromethyl)phenyl]propanoate
CID 82350243
ethyl 2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]butanoate
CID 62394555
ethyl 2-(2-methylpropylamino)-2-[2-(trifluoromethyl)phenyl]acetate
CID 61001442
ethyl (2S)-2-cyano-2-(2-nitrophenyl)acetate
CID 6933994
ethyl 2-[2-bromo-4-(trifluoromethyl)phenyl]-2-cyanoacetate
CID 104571404
ethyl 2-cyano-2-(2,3-dichlorophenyl)acetate
CID 19705040
ethyl (3S)-3-amino-2,2-difluoro-3-[2-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171248576
ethyl 2-cyano-2-[4-methoxy-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]acetate
CID 102357865

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-cyano-2-[2-(trifluoromethyl)phenyl]acetate?
The IUPAC name of ethyl (2S)-2-cyano-2-[2-(trifluoromethyl)phenyl]acetate (CID 124572510) is ethyl (2S)-2-cyano-2-[2-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for ethyl (2S)-2-cyano-2-[2-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for ethyl (2S)-2-cyano-2-[2-(trifluoromethyl)phenyl]acetate is CCOC(=O)[C@H](C#N)c1ccccc1C(F)(F)F.
What is the InChIKey of ethyl (2S)-2-cyano-2-[2-(trifluoromethyl)phenyl]acetate?
The InChIKey is FSOFXRIIRMZBAE-SECBINFHSA-N. The full InChI is InChI=1S/C12H10F3NO2/c1-2-18-11(17)9(7-16)8-5-3-4-6-10(8)12(13,14)15/h3-6,9H,2H2,1H3/t9-/m1/s1.
What are the key properties of ethyl (2S)-2-cyano-2-[2-(trifluoromethyl)phenyl]acetate?
ethyl (2S)-2-cyano-2-[2-(trifluoromethyl)phenyl]acetate has a molecular weight of 257.21 g/mol, XLogP of 2.88, 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-[2-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 124572510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).