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

C17H21ClF3NO3 — CID 139214240

IUPAC1-butyl-3-[3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2,4-dione
SMILESCCCCN1CC(=O)C(C(=O)C2C(/C=C(\Cl)C(F)(F)F)C2(C)C)C1=O
InChIInChI=1S/C17H21ClF3NO3/c1-4-5-6-22-8-10(23)12(15(22)25)14(24)13-9(16(13,2)3)7-11(18)17(19,20)21/h7,9,12-13H,4-6,8H2,1-3H3/b11-7-
InChIKeyKSSAOHSGLCULJN-XFFZJAGNSA-N
MW379.81 g/mol
LogP3.34
Rot. Bonds6

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

1-butyl-3-[3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2,4-dione (PubChem CID 139214240) has the molecular formula C17H21ClF3NO3 and a molecular weight of 379.81 g/mol. Its IUPAC name is 1-butyl-3-[3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2,4-dione.

Molecular Properties

Compound Name1-butyl-3-[3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2,4-dione
PubChem CID139214240
Molecular FormulaC17H21ClF3NO3
Molecular Weight379.81 g/mol
Exact Mass379.12
IUPAC Name1-butyl-3-[3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2,4-dione
SMILESCCCCN1CC(=O)C(C(=O)C2C(/C=C(\Cl)C(F)(F)F)C2(C)C)C1=O
InChIInChI=1S/C17H21ClF3NO3/c1-4-5-6-22-8-10(23)12(15(22)25)14(24)13-9(16(13,2)3)7-11(18)17(19,20)21/h7,9,12-13H,4-6,8H2,1-3H3/b11-7-
InChIKeyKSSAOHSGLCULJN-XFFZJAGNSA-N
XLogP3.34
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.81
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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
3-[3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropanecarbonyl]-1-prop-2-enylpyrrolidine-2,4-dione
CID 139214239
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-propan-2-ylpyrrolidine-2,4-dione
CID 71654321
3-[3-(2,2-Dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]-1-propylpyrrolidine-2,4-dione
CID 71654161
1-Butyl-3-[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2,4-dione
CID 139214234
1-Butan-2-yl-3-[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2,4-dione
CID 139214235
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 1-butyl-3-[3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2,4-dione?
The IUPAC name of 1-butyl-3-[3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2,4-dione (CID 139214240) is 1-butyl-3-[3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2,4-dione.
What is the SMILES notation for 1-butyl-3-[3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2,4-dione?
The canonical SMILES for 1-butyl-3-[3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2,4-dione is CCCCN1CC(=O)C(C(=O)C2C(/C=C(\Cl)C(F)(F)F)C2(C)C)C1=O.
What is the InChIKey of 1-butyl-3-[3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2,4-dione?
The InChIKey is KSSAOHSGLCULJN-XFFZJAGNSA-N. The full InChI is InChI=1S/C17H21ClF3NO3/c1-4-5-6-22-8-10(23)12(15(22)25)14(24)13-9(16(13,2)3)7-11(18)17(19,20)21/h7,9,12-13H,4-6,8H2,1-3H3/b11-7-.
What are the key properties of 1-butyl-3-[3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2,4-dione?
1-butyl-3-[3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2,4-dione has a molecular weight of 379.81 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2,4-dione is sourced from PubChem (CID 139214240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).