3-[4-(chloromethyl)-3,5-difluoro-2-methoxyphenyl]-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]propan-2-ol

C21H18ClF5N2O2 — CID 24802764

About 3-[4-(chloromethyl)-3,5-difluoro-2-methoxyphenyl]-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]propan-2-ol

3-[4-(chloromethyl)-3,5-difluoro-2-methoxyphenyl]-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]propan-2-ol (PubChem CID 24802764) has the molecular formula C21H18ClF5N2O2 and a molecular weight of 460.83 g/mol. Its IUPAC name is 3-[4-(chloromethyl)-3,5-difluoro-2-methoxyphenyl]-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]propan-2-ol.

Molecular Properties

• Compound Name: 3-[4-(chloromethyl)-3,5-difluoro-2-methoxyphenyl]-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]propan-2-ol
• PubChem CID: 24802764
• Molecular Formula: C21H18ClF5N2O2
• Molecular Weight: 460.83 g/mol
• Exact Mass: 460.10
• IUPAC Name: 3-[4-(chloromethyl)-3,5-difluoro-2-methoxyphenyl]-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]propan-2-ol
• SMILES: COc1c(C(Nc2cccc3nc(C)ccc23)C(O)C(F)(F)F)cc(F)c(CCl)c1F
• InChI: InChI=1S/C21H18ClF5N2O2/c1-10-6-7-11-15(28-10)4-3-5-16(11)29-18(20(30)21(25,26)27)12-8-14(23)13(9-22)17(24)19(12)31-2/h3-8,18,20,29-30H,9H2,1-2H3
• InChIKey: ARNVZGCZUCTLDF-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 54.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.83
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(chloromethyl)-3,5-difluoro-2-methoxyphenyl]-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]propan-2-ol?

The IUPAC name of 3-[4-(chloromethyl)-3,5-difluoro-2-methoxyphenyl]-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]propan-2-ol (CID 24802764) is 3-[4-(chloromethyl)-3,5-difluoro-2-methoxyphenyl]-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]propan-2-ol.

What is the SMILES notation for 3-[4-(chloromethyl)-3,5-difluoro-2-methoxyphenyl]-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]propan-2-ol?

The canonical SMILES for 3-[4-(chloromethyl)-3,5-difluoro-2-methoxyphenyl]-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]propan-2-ol is COc1c(C(Nc2cccc3nc(C)ccc23)C(O)C(F)(F)F)cc(F)c(CCl)c1F.

What is the InChIKey of 3-[4-(chloromethyl)-3,5-difluoro-2-methoxyphenyl]-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]propan-2-ol?

The InChIKey is ARNVZGCZUCTLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF5N2O2/c1-10-6-7-11-15(28-10)4-3-5-16(11)29-18(20(30)21(25,26)27)12-8-14(23)13(9-22)17(24)19(12)31-2/h3-8,18,20,29-30H,9H2,1-2H3.

What are the key properties of 3-[4-(chloromethyl)-3,5-difluoro-2-methoxyphenyl]-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]propan-2-ol?

3-[4-(chloromethyl)-3,5-difluoro-2-methoxyphenyl]-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]propan-2-ol has a molecular weight of 460.83 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(chloromethyl)-3,5-difluoro-2-methoxyphenyl]-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]propan-2-ol is sourced from PubChem (CID 24802764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).