ethyl 4-cyano-2-methyl-2-(2,3,4,5,6-pentafluorophenyl)butanoate

C14H12F5NO2 — CID 117049634

IUPACethyl 4-cyano-2-methyl-2-(2,3,4,5,6-pentafluorophenyl)butanoate
SMILESCCOC(=O)C(C)(CCC#N)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H12F5NO2/c1-3-22-13(21)14(2,5-4-6-20)7-8(15)10(17)12(19)11(18)9(7)16/h3-5H2,1-2H3
InChIKeyQAOFSSWRGFMFFE-UHFFFAOYSA-N
MW321.25 g/mol
LogP3.51
Rot. Bonds5

About ethyl 4-cyano-2-methyl-2-(2,3,4,5,6-pentafluorophenyl)butanoate

ethyl 4-cyano-2-methyl-2-(2,3,4,5,6-pentafluorophenyl)butanoate (PubChem CID 117049634) has the molecular formula C14H12F5NO2 and a molecular weight of 321.25 g/mol. Its IUPAC name is ethyl 4-cyano-2-methyl-2-(2,3,4,5,6-pentafluorophenyl)butanoate.

Molecular Properties

Compound Nameethyl 4-cyano-2-methyl-2-(2,3,4,5,6-pentafluorophenyl)butanoate
PubChem CID117049634
Molecular FormulaC14H12F5NO2
Molecular Weight321.25 g/mol
Exact Mass321.08
IUPAC Nameethyl 4-cyano-2-methyl-2-(2,3,4,5,6-pentafluorophenyl)butanoate
SMILESCCOC(=O)C(C)(CCC#N)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H12F5NO2/c1-3-22-13(21)14(2,5-4-6-20)7-8(15)10(17)12(19)11(18)9(7)16/h3-5H2,1-2H3
InChIKeyQAOFSSWRGFMFFE-UHFFFAOYSA-N
XLogP3.51
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-cyano-2-(2,4-difluorophenyl)-2-methylbutanoate
CID 117049641
ethyl 2-(4-bromophenyl)-4-cyano-2-methylbutanoate
CID 117049674
ethyl 4-cyano-2,2-diethylbutanoate
CID 88821500
2,2-bis(2-cyanoethyl)propanedioic acid;diethyl 2,2-bis(2-cyanoethyl)propanedioate
CID 87552469
ethyl 2,2-dimethyl-3-oxo-3-(2,3,4,5,6-pentafluorophenyl)propanoate
CID 12687559
ethyl 4-cyano-2,2-diphenylbutanoate
CID 67358715
ethyl 2-(3-cyanopropylsulfanyl)-2-methylpropanoate
CID 82531210
ethyl 3-cyano-2-(4-cyanophenyl)-2-methylpropanoate
CID 117049504
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
4-cyano-2-(3,5-difluorophenyl)-2-methylbutanoic acid
CID 117049578
ethyl (2S)-2-(cyanomethyl)-2-methylbutanoate
CID 155818706
4-methyl-5-oxo-4-phenylhexanenitrile
CID 12751068

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-2-methyl-2-(2,3,4,5,6-pentafluorophenyl)butanoate?
The IUPAC name of ethyl 4-cyano-2-methyl-2-(2,3,4,5,6-pentafluorophenyl)butanoate (CID 117049634) is ethyl 4-cyano-2-methyl-2-(2,3,4,5,6-pentafluorophenyl)butanoate.
What is the SMILES notation for ethyl 4-cyano-2-methyl-2-(2,3,4,5,6-pentafluorophenyl)butanoate?
The canonical SMILES for ethyl 4-cyano-2-methyl-2-(2,3,4,5,6-pentafluorophenyl)butanoate is CCOC(=O)C(C)(CCC#N)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of ethyl 4-cyano-2-methyl-2-(2,3,4,5,6-pentafluorophenyl)butanoate?
The InChIKey is QAOFSSWRGFMFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F5NO2/c1-3-22-13(21)14(2,5-4-6-20)7-8(15)10(17)12(19)11(18)9(7)16/h3-5H2,1-2H3.
What are the key properties of ethyl 4-cyano-2-methyl-2-(2,3,4,5,6-pentafluorophenyl)butanoate?
ethyl 4-cyano-2-methyl-2-(2,3,4,5,6-pentafluorophenyl)butanoate has a molecular weight of 321.25 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-2-methyl-2-(2,3,4,5,6-pentafluorophenyl)butanoate is sourced from PubChem (CID 117049634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).