ethyl 2-cyano-2-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]acetate

C13H6F9NO2 — CID 121407419

IUPACethyl 2-cyano-2-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)C(C#N)c1c(F)c(F)c(C(F)(F)F)c(F)c1C(F)(F)F
InChIInChI=1S/C13H6F9NO2/c1-2-25-11(24)4(3-23)5-6(12(17,18)19)9(15)7(13(20,21)22)10(16)8(5)14/h4H,2H2,1H3
InChIKeyAKJAMNTUCPDRLJ-UHFFFAOYSA-N
MW379.18 g/mol
LogP4.31
Rot. Bonds3

About ethyl 2-cyano-2-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]acetate

ethyl 2-cyano-2-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]acetate (PubChem CID 121407419) has the molecular formula C13H6F9NO2 and a molecular weight of 379.18 g/mol. Its IUPAC name is ethyl 2-cyano-2-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]acetate
PubChem CID121407419
Molecular FormulaC13H6F9NO2
Molecular Weight379.18 g/mol
Exact Mass379.03
IUPAC Nameethyl 2-cyano-2-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)C(C#N)c1c(F)c(F)c(C(F)(F)F)c(F)c1C(F)(F)F
InChIInChI=1S/C13H6F9NO2/c1-2-25-11(24)4(3-23)5-6(12(17,18)19)9(15)7(13(20,21)22)10(16)8(5)14/h4H,2H2,1H3
InChIKeyAKJAMNTUCPDRLJ-UHFFFAOYSA-N
XLogP4.31
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.18
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-cyano-2-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 2-cyano-3-(2,3,4,5,6-pentamethylphenyl)propanoate
CID 2803592
Ethyl 2-cyano-2-(2,3,4,5,6-pentafluorophenyl)acetate
CID 13902672
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-cyano-2-(heptafluoronaphthalen-2-yl)acetate
CID 129759220
Ethyl 2-(3-trifluoromethylphenyl)cyanoacetate
CID 11032522
Ethyl 2-(4-trifluoromethylphenyl)cyanoacetate
CID 11736980
Ethyl 2-cyano-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetate
CID 49788387
Ethyl 2-cyano-2-(2,5-dimethylphenyl)acetate
CID 10059204
Ofetvckkzrypcm-uhfffaoysa-
CID 21730754
Ethyl 2-cyano-2-(undecafluoro-1,2,3,4-tetra-hydronaphthalen-6-yl)acetate
CID 71747394
Ethyl 2-(nonafluoroindan-5-yl)acetate
CID 125472140

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]acetate?
The IUPAC name of ethyl 2-cyano-2-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]acetate (CID 121407419) is ethyl 2-cyano-2-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-cyano-2-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-cyano-2-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]acetate is CCOC(=O)C(C#N)c1c(F)c(F)c(C(F)(F)F)c(F)c1C(F)(F)F.
What is the InChIKey of ethyl 2-cyano-2-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]acetate?
The InChIKey is AKJAMNTUCPDRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F9NO2/c1-2-25-11(24)4(3-23)5-6(12(17,18)19)9(15)7(13(20,21)22)10(16)8(5)14/h4H,2H2,1H3.
What are the key properties of ethyl 2-cyano-2-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]acetate?
ethyl 2-cyano-2-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]acetate has a molecular weight of 379.18 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 121407419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).