ethyl 2-cyano-2-[4-methoxy-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]acetate

C18H12F13NO3 — CID 102357865

IUPACethyl 2-cyano-2-[4-methoxy-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]acetate
SMILESCCOC(=O)C(C#N)c1ccc(OC)cc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H12F13NO3/c1-3-35-12(33)10(7-32)9-5-4-8(34-2)6-11(9)13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h4-6,10H,3H2,1-2H3
InChIKeyNCMCYUWEYVVSIE-UHFFFAOYSA-N
MW537.27 g/mol
LogP6.06
Rot. Bonds9

About ethyl 2-cyano-2-[4-methoxy-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]acetate

ethyl 2-cyano-2-[4-methoxy-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]acetate (PubChem CID 102357865) has the molecular formula C18H12F13NO3 and a molecular weight of 537.27 g/mol. Its IUPAC name is ethyl 2-cyano-2-[4-methoxy-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-[4-methoxy-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]acetate
PubChem CID102357865
Molecular FormulaC18H12F13NO3
Molecular Weight537.27 g/mol
Exact Mass537.06
IUPAC Nameethyl 2-cyano-2-[4-methoxy-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]acetate
SMILESCCOC(=O)C(C#N)c1ccc(OC)cc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H12F13NO3/c1-3-35-12(33)10(7-32)9-5-4-8(34-2)6-11(9)13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h4-6,10H,3H2,1-2H3
InChIKeyNCMCYUWEYVVSIE-UHFFFAOYSA-N
XLogP6.06
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.27
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-cyano-2-[4-methoxy-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)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-2-(4-methoxy-2-nitrophenyl)acetate
CID 11086625
ethyl (2S)-2-cyano-2-[2-(trifluoromethyl)phenyl]acetate
CID 124572510
ethyl 2-cyano-2-(6-methoxynaphthalen-2-yl)acetate
CID 135011770
ethyl 2-cyano-2-(4-methoxy-2-phenylmethoxyphenyl)acetate
CID 138968204
ethyl (3S)-3-amino-2-fluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate
CID 171249131
ethyl (3R)-3-amino-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate
CID 171208180
ethyl 2-[2-bromo-4-(trifluoromethyl)phenyl]-2-cyanoacetate
CID 104571404
ethyl (3R)-3-amino-2-fluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171242404
ethyl 2-cyano-2-(2-methoxyphenyl)acetate
CID 13432076
ethyl 2-cyano-2-[1-methyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)indol-3-yl]acetate
CID 102357874
diethyl 2-(2,4-dimethoxyphenyl)propanedioate
CID 13193850
ethyl 2-(2-chloro-4-nitrophenyl)-2-cyanoacetate
CID 113428002

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-[4-methoxy-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]acetate?
The IUPAC name of 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) is ethyl 2-cyano-2-[4-methoxy-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-cyano-2-[4-methoxy-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]acetate?
The canonical SMILES for ethyl 2-cyano-2-[4-methoxy-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]acetate is CCOC(=O)C(C#N)c1ccc(OC)cc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 2-cyano-2-[4-methoxy-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]acetate?
The InChIKey is NCMCYUWEYVVSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F13NO3/c1-3-35-12(33)10(7-32)9-5-4-8(34-2)6-11(9)13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h4-6,10H,3H2,1-2H3.
What are the key properties of ethyl 2-cyano-2-[4-methoxy-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]acetate?
ethyl 2-cyano-2-[4-methoxy-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]acetate has a molecular weight of 537.27 g/mol, XLogP of 6.06, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-[4-methoxy-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]acetate is sourced from PubChem (CID 102357865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).