3-[3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropanecarbonyl]-1-prop-2-enylpyrrolidine-2,4-dione

C16H17ClF3NO3 — CID 139214239

IUPAC3-[3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropanecarbonyl]-1-prop-2-enylpyrrolidine-2,4-dione
SMILESC=CCN1CC(=O)C(C(=O)C2C(/C=C(\Cl)C(F)(F)F)C2(C)C)C1=O
InChIInChI=1S/C16H17ClF3NO3/c1-4-5-21-7-9(22)11(14(21)24)13(23)12-8(15(12,2)3)6-10(17)16(18,19)20/h4,6,8,11-12H,1,5,7H2,2-3H3/b10-6-
InChIKeyJPNKPLYUHRKJMJ-POHAHGRESA-N
MW363.76 g/mol
LogP2.73
Rot. Bonds5

About 3-[3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropanecarbonyl]-1-prop-2-enylpyrrolidine-2,4-dione

3-[3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropanecarbonyl]-1-prop-2-enylpyrrolidine-2,4-dione (PubChem CID 139214239) has the molecular formula C16H17ClF3NO3 and a molecular weight of 363.76 g/mol. Its IUPAC name is 3-[3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropanecarbonyl]-1-prop-2-enylpyrrolidine-2,4-dione.

Molecular Properties

Compound Name3-[3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropanecarbonyl]-1-prop-2-enylpyrrolidine-2,4-dione
PubChem CID139214239
Molecular FormulaC16H17ClF3NO3
Molecular Weight363.76 g/mol
Exact Mass363.08
IUPAC Name3-[3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropanecarbonyl]-1-prop-2-enylpyrrolidine-2,4-dione
SMILESC=CCN1CC(=O)C(C(=O)C2C(/C=C(\Cl)C(F)(F)F)C2(C)C)C1=O
InChIInChI=1S/C16H17ClF3NO3/c1-4-5-21-7-9(22)11(14(21)24)13(23)12-8(15(12,2)3)6-10(17)16(18,19)20/h4,6,8,11-12H,1,5,7H2,2-3H3/b10-6-
InChIKeyJPNKPLYUHRKJMJ-POHAHGRESA-N
XLogP2.73
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.76
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropanecarbonyl]-1-propylpyrrolidine-2,4-dione
CID 71654327
3-[3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropanecarbonyl]-1-propan-2-ylpyrrolidine-2,4-dione
CID 71654328
3-[3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropanecarbonyl]-1-cyclopropylpyrrolidine-2,4-dione
CID 71654475
1-butyl-3-[3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2,4-dione
CID 139214240
1-butan-2-yl-3-[3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2,4-dione
CID 139214241
3-[3-(2,2-Dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]-1-prop-2-enylpyrrolidine-2,4-dione
CID 71654323
1-Butyl-3-[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2,4-dione
CID 139214234
3-[2,2-Dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-1-propan-2-ylpyrrolidine-2,4-dione
CID 139214242

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropanecarbonyl]-1-prop-2-enylpyrrolidine-2,4-dione?
The IUPAC name of 3-[3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropanecarbonyl]-1-prop-2-enylpyrrolidine-2,4-dione (CID 139214239) is 3-[3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropanecarbonyl]-1-prop-2-enylpyrrolidine-2,4-dione.
What is the SMILES notation for 3-[3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropanecarbonyl]-1-prop-2-enylpyrrolidine-2,4-dione?
The canonical SMILES for 3-[3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropanecarbonyl]-1-prop-2-enylpyrrolidine-2,4-dione is C=CCN1CC(=O)C(C(=O)C2C(/C=C(\Cl)C(F)(F)F)C2(C)C)C1=O.
What is the InChIKey of 3-[3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropanecarbonyl]-1-prop-2-enylpyrrolidine-2,4-dione?
The InChIKey is JPNKPLYUHRKJMJ-POHAHGRESA-N. The full InChI is InChI=1S/C16H17ClF3NO3/c1-4-5-21-7-9(22)11(14(21)24)13(23)12-8(15(12,2)3)6-10(17)16(18,19)20/h4,6,8,11-12H,1,5,7H2,2-3H3/b10-6-.
What are the key properties of 3-[3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropanecarbonyl]-1-prop-2-enylpyrrolidine-2,4-dione?
3-[3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropanecarbonyl]-1-prop-2-enylpyrrolidine-2,4-dione has a molecular weight of 363.76 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropanecarbonyl]-1-prop-2-enylpyrrolidine-2,4-dione is sourced from PubChem (CID 139214239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).