4-(3,3-dimethyl-2,5-dioxo-4-prop-1-en-2-ylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile

C17H15F3N2O2 — CID 67504623

IUPAC4-(3,3-dimethyl-2,5-dioxo-4-prop-1-en-2-ylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
SMILESC=C(C)C1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)C
InChIInChI=1S/C17H15F3N2O2/c1-9(2)13-14(23)22(15(24)16(13,3)4)11-6-5-10(8-21)12(7-11)17(18,19)20/h5-7,13H,1H2,2-4H3
InChIKeyGITMVTBNJCPAHH-UHFFFAOYSA-N
MW336.31 g/mol
LogP3.67
Rot. Bonds2

About 4-(3,3-dimethyl-2,5-dioxo-4-prop-1-en-2-ylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile

4-(3,3-dimethyl-2,5-dioxo-4-prop-1-en-2-ylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile (PubChem CID 67504623) has the molecular formula C17H15F3N2O2 and a molecular weight of 336.31 g/mol. Its IUPAC name is 4-(3,3-dimethyl-2,5-dioxo-4-prop-1-en-2-ylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(3,3-dimethyl-2,5-dioxo-4-prop-1-en-2-ylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
PubChem CID67504623
Molecular FormulaC17H15F3N2O2
Molecular Weight336.31 g/mol
Exact Mass336.11
IUPAC Name4-(3,3-dimethyl-2,5-dioxo-4-prop-1-en-2-ylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
SMILESC=C(C)C1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)C
InChIInChI=1S/C17H15F3N2O2/c1-9(2)13-14(23)22(15(24)16(13,3)4)11-6-5-10(8-21)12(7-11)17(18,19)20/h5-7,13H,1H2,2-4H3
InChIKeyGITMVTBNJCPAHH-UHFFFAOYSA-N
XLogP3.67
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3,3,4,4-tetramethyl-2,5-dioxopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 18409445
4-(5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile
CID 10200756
4-[(3aS,4S,5R,6S,7R,7aR)-5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 23394937
4-[(3aR,5S,6S,7aS)-5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 10194233
4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 11162285
4-[(4R,7S)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 142266909
4-[(4R,5R)-5-ethyl-4-hydroxy-3,3-dimethyl-2-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 67105642
4-[3-(4-hydroxyphenyl)-4,4-dimethyl-2-methylidene-5-oxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 134374743
4-[(3aR,5S,6S,7aS)-5-chloro-6-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 10237899
4-[(7aR)-4,7-dimethyl-7a-(methylamino)-1,3-dioxo-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 162549666
4-(8,8-dimethyl-2,4-dioxo-7,9-dioxa-1,3-diazaspiro[4.5]decan-3-yl)-2-(trifluoromethyl)benzonitrile
CID 139685194
4-(4,7-dimethyl-1-methylidene-3-oxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile
CID 142266849

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethyl-2,5-dioxo-4-prop-1-en-2-ylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(3,3-dimethyl-2,5-dioxo-4-prop-1-en-2-ylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile (CID 67504623) is 4-(3,3-dimethyl-2,5-dioxo-4-prop-1-en-2-ylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(3,3-dimethyl-2,5-dioxo-4-prop-1-en-2-ylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(3,3-dimethyl-2,5-dioxo-4-prop-1-en-2-ylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile is C=C(C)C1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)C.
What is the InChIKey of 4-(3,3-dimethyl-2,5-dioxo-4-prop-1-en-2-ylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is GITMVTBNJCPAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O2/c1-9(2)13-14(23)22(15(24)16(13,3)4)11-6-5-10(8-21)12(7-11)17(18,19)20/h5-7,13H,1H2,2-4H3.
What are the key properties of 4-(3,3-dimethyl-2,5-dioxo-4-prop-1-en-2-ylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile?
4-(3,3-dimethyl-2,5-dioxo-4-prop-1-en-2-ylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 336.31 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethyl-2,5-dioxo-4-prop-1-en-2-ylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 67504623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).