ethyl 2-(4-cyano-2,3,5,6-tetrafluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate

C13H5F10NO2 — CID 12540847

IUPACethyl 2-(4-cyano-2,3,5,6-tetrafluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate
SMILESCCOC(=O)C(c1c(F)c(F)c(C#N)c(F)c1F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H5F10NO2/c1-2-26-10(25)11(12(18,19)20,13(21,22)23)5-8(16)6(14)4(3-24)7(15)9(5)17/h2H2,1H3
InChIKeyGAQOSXWAGKIZGW-UHFFFAOYSA-N
MW397.17 g/mol
LogP4.04
Rot. Bonds3

About ethyl 2-(4-cyano-2,3,5,6-tetrafluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate

ethyl 2-(4-cyano-2,3,5,6-tetrafluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate (PubChem CID 12540847) has the molecular formula C13H5F10NO2 and a molecular weight of 397.17 g/mol. Its IUPAC name is ethyl 2-(4-cyano-2,3,5,6-tetrafluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate.

Molecular Properties

Compound Nameethyl 2-(4-cyano-2,3,5,6-tetrafluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate
PubChem CID12540847
Molecular FormulaC13H5F10NO2
Molecular Weight397.17 g/mol
Exact Mass397.02
IUPAC Nameethyl 2-(4-cyano-2,3,5,6-tetrafluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate
SMILESCCOC(=O)C(c1c(F)c(F)c(C#N)c(F)c1F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H5F10NO2/c1-2-26-10(25)11(12(18,19)20,13(21,22)23)5-8(16)6(14)4(3-24)7(15)9(5)17/h2H2,1H3
InChIKeyGAQOSXWAGKIZGW-UHFFFAOYSA-N
XLogP4.04
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.17
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-cyano-2-(2,3,4,5,6-pentafluorophenyl)acetate
CID 13902672
Ethyl 2-(4-cyanophenyl)-2,2-difluoroacetate
CID 66913596
Ethyl cyano[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetate
CID 283381
Ethyl 2-cyano-2-(3,5-difluorophenyl)acetate
CID 11806348
Ethyl 2-(4-trifluoromethylphenyl)cyanoacetate
CID 11736980
Ethyl 2-cyano-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetate
CID 49788387
Ofetvckkzrypcm-uhfffaoysa-
CID 21730754
Ethyl 2-cyano-2-fluoro-2-(4-methylphenyl)acetate
CID 23237761
Ethyl 2-cyano-2-(2-fluorophenyl)-2-methylacetate
CID 75480842
ethyl (2S)-2-cyano-2-fluoro-2-(4-methylphenyl)acetate
CID 11241499
Ethyl 2-cyano-2-(undecafluoro-1,2,3,4-tetra-hydronaphthalen-6-yl)acetate
CID 71747394
Ethyl 2-cyano-2-(heptafluoro-1,2-dihydro-cyclobutabenzen-4-yl)acetate
CID 129743564

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-cyano-2,3,5,6-tetrafluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
The IUPAC name of ethyl 2-(4-cyano-2,3,5,6-tetrafluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate (CID 12540847) is ethyl 2-(4-cyano-2,3,5,6-tetrafluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate.
What is the SMILES notation for ethyl 2-(4-cyano-2,3,5,6-tetrafluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
The canonical SMILES for ethyl 2-(4-cyano-2,3,5,6-tetrafluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate is CCOC(=O)C(c1c(F)c(F)c(C#N)c(F)c1F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of ethyl 2-(4-cyano-2,3,5,6-tetrafluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
The InChIKey is GAQOSXWAGKIZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5F10NO2/c1-2-26-10(25)11(12(18,19)20,13(21,22)23)5-8(16)6(14)4(3-24)7(15)9(5)17/h2H2,1H3.
What are the key properties of ethyl 2-(4-cyano-2,3,5,6-tetrafluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
ethyl 2-(4-cyano-2,3,5,6-tetrafluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate has a molecular weight of 397.17 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-cyano-2,3,5,6-tetrafluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate is sourced from PubChem (CID 12540847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).