[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-(3-methylazetidin-1-yl)methanone;ethane;N-methylbutan-1-amine

C25H36F3N3O — CID 143442212

About [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-(3-methylazetidin-1-yl)methanone;ethane;N-methylbutan-1-amine

[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-(3-methylazetidin-1-yl)methanone;ethane;N-methylbutan-1-amine (PubChem CID 143442212) has the molecular formula C25H36F3N3O and a molecular weight of 451.58 g/mol. Its IUPAC name is [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-(3-methylazetidin-1-yl)methanone;ethane;N-methylbutan-1-amine.

Molecular Properties

• Compound Name: [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-(3-methylazetidin-1-yl)methanone;ethane;N-methylbutan-1-amine
• PubChem CID: 143442212
• Molecular Formula: C25H36F3N3O
• Molecular Weight: 451.58 g/mol
• Exact Mass: 451.28
• IUPAC Name: [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-(3-methylazetidin-1-yl)methanone;ethane;N-methylbutan-1-amine
• SMILES: CC.CCCCNC.Cc1ccc(Nc2c(C(=O)N3CC(C)C3)ccc(F)c2F)c(F)c1
• InChI: InChI=1S/C18H17F3N2O.C5H13N.C2H6/c1-10-3-6-15(14(20)7-10)22-17-12(4-5-13(19)16(17)21)18(24)23-8-11(2)9-23;1-3-4-5-6-2;1-2/h3-7,11,22H,8-9H2,1-2H3;6H,3-5H2,1-2H3;1-2H3
• InChIKey: OBLACYZXOBPALV-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 44.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.58
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-(3-methylazetidin-1-yl)methanone;ethane;N-methylbutan-1-amine?

The IUPAC name of [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-(3-methylazetidin-1-yl)methanone;ethane;N-methylbutan-1-amine (CID 143442212) is [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-(3-methylazetidin-1-yl)methanone;ethane;N-methylbutan-1-amine.

What is the SMILES notation for [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-(3-methylazetidin-1-yl)methanone;ethane;N-methylbutan-1-amine?

The canonical SMILES for [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-(3-methylazetidin-1-yl)methanone;ethane;N-methylbutan-1-amine is CC.CCCCNC.Cc1ccc(Nc2c(C(=O)N3CC(C)C3)ccc(F)c2F)c(F)c1.

What is the InChIKey of [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-(3-methylazetidin-1-yl)methanone;ethane;N-methylbutan-1-amine?

The InChIKey is OBLACYZXOBPALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O.C5H13N.C2H6/c1-10-3-6-15(14(20)7-10)22-17-12(4-5-13(19)16(17)21)18(24)23-8-11(2)9-23;1-3-4-5-6-2;1-2/h3-7,11,22H,8-9H2,1-2H3;6H,3-5H2,1-2H3;1-2H3.

What are the key properties of [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-(3-methylazetidin-1-yl)methanone;ethane;N-methylbutan-1-amine?

[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-(3-methylazetidin-1-yl)methanone;ethane;N-methylbutan-1-amine has a molecular weight of 451.58 g/mol, XLogP of 6.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-(3-methylazetidin-1-yl)methanone;ethane;N-methylbutan-1-amine is sourced from PubChem (CID 143442212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).