2,2,2-trifluoroethyl 2-(dicyanomethylidene)-4-[4-(dimethylamino)phenyl]butanoate

C17H16F3N3O2 — CID 143149532

IUPAC2,2,2-trifluoroethyl 2-(dicyanomethylidene)-4-[4-(dimethylamino)phenyl]butanoate
SMILESCN(C)c1ccc(CCC(C(=O)OCC(F)(F)F)=C(C#N)C#N)cc1
InChIInChI=1S/C17H16F3N3O2/c1-23(2)14-6-3-12(4-7-14)5-8-15(13(9-21)10-22)16(24)25-11-17(18,19)20/h3-4,6-7H,5,8,11H2,1-2H3
InChIKeyWYXNOSAZBYRCAG-UHFFFAOYSA-N
MW351.33 g/mol
LogP3.13
Rot. Bonds6

About 2,2,2-trifluoroethyl 2-(dicyanomethylidene)-4-[4-(dimethylamino)phenyl]butanoate

2,2,2-trifluoroethyl 2-(dicyanomethylidene)-4-[4-(dimethylamino)phenyl]butanoate (PubChem CID 143149532) has the molecular formula C17H16F3N3O2 and a molecular weight of 351.33 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-(dicyanomethylidene)-4-[4-(dimethylamino)phenyl]butanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-(dicyanomethylidene)-4-[4-(dimethylamino)phenyl]butanoate
PubChem CID143149532
Molecular FormulaC17H16F3N3O2
Molecular Weight351.33 g/mol
Exact Mass351.12
IUPAC Name2,2,2-trifluoroethyl 2-(dicyanomethylidene)-4-[4-(dimethylamino)phenyl]butanoate
SMILESCN(C)c1ccc(CCC(C(=O)OCC(F)(F)F)=C(C#N)C#N)cc1
InChIInChI=1S/C17H16F3N3O2/c1-23(2)14-6-3-12(4-7-14)5-8-15(13(9-21)10-22)16(24)25-11-17(18,19)20/h3-4,6-7H,5,8,11H2,1-2H3
InChIKeyWYXNOSAZBYRCAG-UHFFFAOYSA-N
XLogP3.13
TPSA77.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Acrylic acid, 2-cyano-3-(4-diethylaminophenyl)-, ethyl ester
CID 728729
Mcaad-3
CID 168286603
Ethyl 2-Cyano-3-[4-(dimethylamino)phenyl]acrylate
CID 668189
ethyl (2Z)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 1550954
Ethyl alpha-cyano-4-(diethylamino)cinnamate
CID 43929
Ethyl alpha-cyano-4-(dimethylamino)cinnamate
CID 242544
Ethyl 2-cyano-3-(4-(N-(2-cyanoethyl)-N-methylamino)phenyl)propionate
CID 5714121
Ethyl 4-[4-(dihexadecylamino)phenyl]butanoate
CID 44280124
4-[4-(dimethylamino)phenyl]-3-(2-fluorophenyl)-2H-furan-5-one
CID 118721959
4-[4-(dimethylamino)phenyl]-3-(4-fluorophenyl)-2H-furan-5-one
CID 118721960
Methyl 2-[4-(dimethylamino)phenyl]-3-methylbut-2-enoate
CID 2802954
2-Propenoic acid, 2-cyano-3-[4-(dimethylamino)phenyl]-, 1,1-dimethylethyl ester
CID 5376155

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-(dicyanomethylidene)-4-[4-(dimethylamino)phenyl]butanoate?
The IUPAC name of 2,2,2-trifluoroethyl 2-(dicyanomethylidene)-4-[4-(dimethylamino)phenyl]butanoate (CID 143149532) is 2,2,2-trifluoroethyl 2-(dicyanomethylidene)-4-[4-(dimethylamino)phenyl]butanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-(dicyanomethylidene)-4-[4-(dimethylamino)phenyl]butanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-(dicyanomethylidene)-4-[4-(dimethylamino)phenyl]butanoate is CN(C)c1ccc(CCC(C(=O)OCC(F)(F)F)=C(C#N)C#N)cc1.
What is the InChIKey of 2,2,2-trifluoroethyl 2-(dicyanomethylidene)-4-[4-(dimethylamino)phenyl]butanoate?
The InChIKey is WYXNOSAZBYRCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O2/c1-23(2)14-6-3-12(4-7-14)5-8-15(13(9-21)10-22)16(24)25-11-17(18,19)20/h3-4,6-7H,5,8,11H2,1-2H3.
What are the key properties of 2,2,2-trifluoroethyl 2-(dicyanomethylidene)-4-[4-(dimethylamino)phenyl]butanoate?
2,2,2-trifluoroethyl 2-(dicyanomethylidene)-4-[4-(dimethylamino)phenyl]butanoate has a molecular weight of 351.33 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-(dicyanomethylidene)-4-[4-(dimethylamino)phenyl]butanoate is sourced from PubChem (CID 143149532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).