ethyl (2S)-2-cyano-5-oxo-2-[3-(trifluoromethyl)phenyl]hexanoate

C16H16F3NO3 — CID 102154827

IUPACethyl (2S)-2-cyano-5-oxo-2-[3-(trifluoromethyl)phenyl]hexanoate
SMILESCCOC(=O)[C@@](C#N)(CCC(C)=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H16F3NO3/c1-3-23-14(22)15(10-20,8-7-11(2)21)12-5-4-6-13(9-12)16(17,18)19/h4-6,9H,3,7-8H2,1-2H3/t15-/m1/s1
InChIKeyDAYAOSOYKIZPDP-OAHLLOKOSA-N
MW327.30 g/mol
LogP3.40
Rot. Bonds6

About ethyl (2S)-2-cyano-5-oxo-2-[3-(trifluoromethyl)phenyl]hexanoate

ethyl (2S)-2-cyano-5-oxo-2-[3-(trifluoromethyl)phenyl]hexanoate (PubChem CID 102154827) has the molecular formula C16H16F3NO3 and a molecular weight of 327.30 g/mol. Its IUPAC name is ethyl (2S)-2-cyano-5-oxo-2-[3-(trifluoromethyl)phenyl]hexanoate.

Molecular Properties

Compound Nameethyl (2S)-2-cyano-5-oxo-2-[3-(trifluoromethyl)phenyl]hexanoate
PubChem CID102154827
Molecular FormulaC16H16F3NO3
Molecular Weight327.30 g/mol
Exact Mass327.11
IUPAC Nameethyl (2S)-2-cyano-5-oxo-2-[3-(trifluoromethyl)phenyl]hexanoate
SMILESCCOC(=O)[C@@](C#N)(CCC(C)=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H16F3NO3/c1-3-23-14(22)15(10-20,8-7-11(2)21)12-5-4-6-13(9-12)16(17,18)19/h4-6,9H,3,7-8H2,1-2H3/t15-/m1/s1
InChIKeyDAYAOSOYKIZPDP-OAHLLOKOSA-N
XLogP3.40
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R)-2-cyano-5-oxo-2-[3-(trifluoromethyl)phenyl]hexanoate
CID 102590084
ethyl 4-bromo-2-cyano-2-phenylbutanoate
CID 135041307
ethyl 2-cyano-2-phenylhex-4-ynoate
CID 24808232
ethyl 2,2-difluoro-3-hydroxy-3-[3-(trifluoromethyl)phenyl]propanoate
CID 60723433
ethyl 2-cyano-2-(4-methylphenyl)-4-phenylbutanoate
CID 138963989
ethyl 2-cyano-2-[4-(trifluoromethyl)-2-pyridinyl]propanoate
CID 104572310
3-O-(2-cyano-2-phenylpentanoyl) 1-O-ethyl propanedioate
CID 154308727
ethyl 2-chloro-2-cyano-5-oxohexanoate
CID 24976746
2-propyl-2-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 63541225
ethyl 3-[3-(trifluoromethyl)phenoxy]benzoate
CID 133056470
ethyl N-carbamoyl-N-[3-(trifluoromethyl)phenyl]carbamate
CID 3054397
diethyl 2-acetamido-2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]propanedioate
CID 23201589

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-cyano-5-oxo-2-[3-(trifluoromethyl)phenyl]hexanoate?
The IUPAC name of ethyl (2S)-2-cyano-5-oxo-2-[3-(trifluoromethyl)phenyl]hexanoate (CID 102154827) is ethyl (2S)-2-cyano-5-oxo-2-[3-(trifluoromethyl)phenyl]hexanoate.
What is the SMILES notation for ethyl (2S)-2-cyano-5-oxo-2-[3-(trifluoromethyl)phenyl]hexanoate?
The canonical SMILES for ethyl (2S)-2-cyano-5-oxo-2-[3-(trifluoromethyl)phenyl]hexanoate is CCOC(=O)[C@@](C#N)(CCC(C)=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl (2S)-2-cyano-5-oxo-2-[3-(trifluoromethyl)phenyl]hexanoate?
The InChIKey is DAYAOSOYKIZPDP-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H16F3NO3/c1-3-23-14(22)15(10-20,8-7-11(2)21)12-5-4-6-13(9-12)16(17,18)19/h4-6,9H,3,7-8H2,1-2H3/t15-/m1/s1.
What are the key properties of ethyl (2S)-2-cyano-5-oxo-2-[3-(trifluoromethyl)phenyl]hexanoate?
ethyl (2S)-2-cyano-5-oxo-2-[3-(trifluoromethyl)phenyl]hexanoate has a molecular weight of 327.30 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-cyano-5-oxo-2-[3-(trifluoromethyl)phenyl]hexanoate is sourced from PubChem (CID 102154827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).