1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3,4-dimethylpyrrole-2,5-dione

C14H11ClF3NO2 — CID 59840817

IUPAC1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(Cc2ccc(Cl)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C14H11ClF3NO2/c1-7-8(2)13(21)19(12(7)20)6-9-3-4-11(15)10(5-9)14(16,17)18/h3-5H,6H2,1-2H3
InChIKeyUJURQOPPLVOZPP-UHFFFAOYSA-N
MW317.69 g/mol
LogP3.56
Rot. Bonds2

About 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3,4-dimethylpyrrole-2,5-dione

1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3,4-dimethylpyrrole-2,5-dione (PubChem CID 59840817) has the molecular formula C14H11ClF3NO2 and a molecular weight of 317.69 g/mol. Its IUPAC name is 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3,4-dimethylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3,4-dimethylpyrrole-2,5-dione
PubChem CID59840817
Molecular FormulaC14H11ClF3NO2
Molecular Weight317.69 g/mol
Exact Mass317.04
IUPAC Name1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(Cc2ccc(Cl)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C14H11ClF3NO2/c1-7-8(2)13(21)19(12(7)20)6-9-3-4-11(15)10(5-9)14(16,17)18/h3-5H,6H2,1-2H3
InChIKeyUJURQOPPLVOZPP-UHFFFAOYSA-N
XLogP3.56
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.69
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3,4-dimethylpyrrole-2,5-dione?
The IUPAC name of 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3,4-dimethylpyrrole-2,5-dione (CID 59840817) is 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3,4-dimethylpyrrole-2,5-dione.
What is the SMILES notation for 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3,4-dimethylpyrrole-2,5-dione?
The canonical SMILES for 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3,4-dimethylpyrrole-2,5-dione is CC1=C(C)C(=O)N(Cc2ccc(Cl)c(C(F)(F)F)c2)C1=O.
What is the InChIKey of 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3,4-dimethylpyrrole-2,5-dione?
The InChIKey is UJURQOPPLVOZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3NO2/c1-7-8(2)13(21)19(12(7)20)6-9-3-4-11(15)10(5-9)14(16,17)18/h3-5H,6H2,1-2H3.
What are the key properties of 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3,4-dimethylpyrrole-2,5-dione?
1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3,4-dimethylpyrrole-2,5-dione has a molecular weight of 317.69 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3,4-dimethylpyrrole-2,5-dione is sourced from PubChem (CID 59840817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).