3-(2-chloro-6-fluorophenyl)-5-[(E)-2-(dimethylamino)ethenyl]-1,2-oxazole-4-carbonitrile;3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carbonitrile;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate

C34H21Cl2F11N6O6 — CID 159618358

IUPAC3-(2-chloro-6-fluorophenyl)-5-[(E)-2-(dimethylamino)ethenyl]-1,2-oxazole-4-carbonitrile;3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carbonitrile;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
SMILESCN(C)/C=C(\C(=O)C(F)(F)F)c1onc(-c2c(F)cccc2Cl)c1C#N.CN(C)/C=C/c1onc(-c2c(F)cccc2Cl)c1C#N.O=C(OC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H10ClF4N3O2.C14H11ClFN3O.C4F6O3/c1-24(2)7-9(15(25)16(19,20)21)14-8(6-22)13(23-26-14)12-10(17)4-3-5-11(12)18;1-19(2)7-6-12-9(8-17)14(18-20-12)13-10(15)4-3-5-11(13)16;5-3(6,7)1(11)13-2(12)4(8,9)10/h3-5,7H,1-2H3;3-7H,1-2H3;/b9-7-;7-6+;
InChIKeyMNOPLWUJEXTFCF-SIXQVYMMSA-N
MW889.46 g/mol
LogP8.76
Rot. Bonds7

About 3-(2-chloro-6-fluorophenyl)-5-[(E)-2-(dimethylamino)ethenyl]-1,2-oxazole-4-carbonitrile;3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carbonitrile;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate

3-(2-chloro-6-fluorophenyl)-5-[(E)-2-(dimethylamino)ethenyl]-1,2-oxazole-4-carbonitrile;3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carbonitrile;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate (PubChem CID 159618358) has the molecular formula C34H21Cl2F11N6O6 and a molecular weight of 889.46 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-5-[(E)-2-(dimethylamino)ethenyl]-1,2-oxazole-4-carbonitrile;3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carbonitrile;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-5-[(E)-2-(dimethylamino)ethenyl]-1,2-oxazole-4-carbonitrile;3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carbonitrile;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
PubChem CID159618358
Molecular FormulaC34H21Cl2F11N6O6
Molecular Weight889.46 g/mol
Exact Mass888.07
IUPAC Name3-(2-chloro-6-fluorophenyl)-5-[(E)-2-(dimethylamino)ethenyl]-1,2-oxazole-4-carbonitrile;3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carbonitrile;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
SMILESCN(C)/C=C(\C(=O)C(F)(F)F)c1onc(-c2c(F)cccc2Cl)c1C#N.CN(C)/C=C/c1onc(-c2c(F)cccc2Cl)c1C#N.O=C(OC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H10ClF4N3O2.C14H11ClFN3O.C4F6O3/c1-24(2)7-9(15(25)16(19,20)21)14-8(6-22)13(23-26-14)12-10(17)4-3-5-11(12)18;1-19(2)7-6-12-9(8-17)14(18-20-12)13-10(15)4-3-5-11(13)16;5-3(6,7)1(11)13-2(12)4(8,9)10/h3-5,7H,1-2H3;3-7H,1-2H3;/b9-7-;7-6+;
InChIKeyMNOPLWUJEXTFCF-SIXQVYMMSA-N
XLogP8.76
TPSA166.56 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.46
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(2-chloro-6-fluorophenyl)-5-[(E)-2-(dimethylamino)ethenyl]-1,2-oxazole-4-carbonitrile;3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carbonitrile;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-[(E)-2-(dimethylamino)ethenyl]-1,2-oxazole-4-carbonitrile;3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carbonitrile;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-[(E)-2-(dimethylamino)ethenyl]-1,2-oxazole-4-carbonitrile;3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carbonitrile;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate (CID 159618358) is 3-(2-chloro-6-fluorophenyl)-5-[(E)-2-(dimethylamino)ethenyl]-1,2-oxazole-4-carbonitrile;3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carbonitrile;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-5-[(E)-2-(dimethylamino)ethenyl]-1,2-oxazole-4-carbonitrile;3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carbonitrile;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-5-[(E)-2-(dimethylamino)ethenyl]-1,2-oxazole-4-carbonitrile;3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carbonitrile;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate is CN(C)/C=C(\C(=O)C(F)(F)F)c1onc(-c2c(F)cccc2Cl)c1C#N.CN(C)/C=C/c1onc(-c2c(F)cccc2Cl)c1C#N.O=C(OC(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-5-[(E)-2-(dimethylamino)ethenyl]-1,2-oxazole-4-carbonitrile;3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carbonitrile;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
The InChIKey is MNOPLWUJEXTFCF-SIXQVYMMSA-N. The full InChI is InChI=1S/C16H10ClF4N3O2.C14H11ClFN3O.C4F6O3/c1-24(2)7-9(15(25)16(19,20)21)14-8(6-22)13(23-26-14)12-10(17)4-3-5-11(12)18;1-19(2)7-6-12-9(8-17)14(18-20-12)13-10(15)4-3-5-11(13)16;5-3(6,7)1(11)13-2(12)4(8,9)10/h3-5,7H,1-2H3;3-7H,1-2H3;/b9-7-;7-6+;.
What are the key properties of 3-(2-chloro-6-fluorophenyl)-5-[(E)-2-(dimethylamino)ethenyl]-1,2-oxazole-4-carbonitrile;3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carbonitrile;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
3-(2-chloro-6-fluorophenyl)-5-[(E)-2-(dimethylamino)ethenyl]-1,2-oxazole-4-carbonitrile;3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carbonitrile;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate has a molecular weight of 889.46 g/mol, XLogP of 8.76, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-5-[(E)-2-(dimethylamino)ethenyl]-1,2-oxazole-4-carbonitrile;3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carbonitrile;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 159618358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).