3-[(3-chloro-4-fluorophenyl)methylamino]-1-cyclopropylpyrrolidine-2,5-dione

C14H14ClFN2O2 — CID 62537611

IUPAC3-[(3-chloro-4-fluorophenyl)methylamino]-1-cyclopropylpyrrolidine-2,5-dione
SMILESO=C1CC(NCc2ccc(F)c(Cl)c2)C(=O)N1C1CC1
InChIInChI=1S/C14H14ClFN2O2/c15-10-5-8(1-4-11(10)16)7-17-12-6-13(19)18(14(12)20)9-2-3-9/h1,4-5,9,12,17H,2-3,6-7H2
InChIKeyVKRSIGLFWXPTNW-UHFFFAOYSA-N
MW296.73 g/mol
LogP1.86
Rot. Bonds4

About 3-[(3-chloro-4-fluorophenyl)methylamino]-1-cyclopropylpyrrolidine-2,5-dione

3-[(3-chloro-4-fluorophenyl)methylamino]-1-cyclopropylpyrrolidine-2,5-dione (PubChem CID 62537611) has the molecular formula C14H14ClFN2O2 and a molecular weight of 296.73 g/mol. Its IUPAC name is 3-[(3-chloro-4-fluorophenyl)methylamino]-1-cyclopropylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[(3-chloro-4-fluorophenyl)methylamino]-1-cyclopropylpyrrolidine-2,5-dione
PubChem CID62537611
Molecular FormulaC14H14ClFN2O2
Molecular Weight296.73 g/mol
Exact Mass296.07
IUPAC Name3-[(3-chloro-4-fluorophenyl)methylamino]-1-cyclopropylpyrrolidine-2,5-dione
SMILESO=C1CC(NCc2ccc(F)c(Cl)c2)C(=O)N1C1CC1
InChIInChI=1S/C14H14ClFN2O2/c15-10-5-8(1-4-11(10)16)7-17-12-6-13(19)18(14(12)20)9-2-3-9/h1,4-5,9,12,17H,2-3,6-7H2
InChIKeyVKRSIGLFWXPTNW-UHFFFAOYSA-N
XLogP1.86
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.73
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-fluorophenyl)methylamino]-1-cyclopropylpyrrolidine-2,5-dione?
The IUPAC name of 3-[(3-chloro-4-fluorophenyl)methylamino]-1-cyclopropylpyrrolidine-2,5-dione (CID 62537611) is 3-[(3-chloro-4-fluorophenyl)methylamino]-1-cyclopropylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-[(3-chloro-4-fluorophenyl)methylamino]-1-cyclopropylpyrrolidine-2,5-dione?
The canonical SMILES for 3-[(3-chloro-4-fluorophenyl)methylamino]-1-cyclopropylpyrrolidine-2,5-dione is O=C1CC(NCc2ccc(F)c(Cl)c2)C(=O)N1C1CC1.
What is the InChIKey of 3-[(3-chloro-4-fluorophenyl)methylamino]-1-cyclopropylpyrrolidine-2,5-dione?
The InChIKey is VKRSIGLFWXPTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN2O2/c15-10-5-8(1-4-11(10)16)7-17-12-6-13(19)18(14(12)20)9-2-3-9/h1,4-5,9,12,17H,2-3,6-7H2.
What are the key properties of 3-[(3-chloro-4-fluorophenyl)methylamino]-1-cyclopropylpyrrolidine-2,5-dione?
3-[(3-chloro-4-fluorophenyl)methylamino]-1-cyclopropylpyrrolidine-2,5-dione has a molecular weight of 296.73 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-fluorophenyl)methylamino]-1-cyclopropylpyrrolidine-2,5-dione is sourced from PubChem (CID 62537611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).