chloromethane;2-[[3-ethyl-2-(ethylamino)pyridin-1-ium-1-yl]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol

C24H34ClF4N2O2+ — CID 143024530

About chloromethane;2-[[3-ethyl-2-(ethylamino)pyridin-1-ium-1-yl]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol

chloromethane;2-[[3-ethyl-2-(ethylamino)pyridin-1-ium-1-yl]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol (PubChem CID 143024530) has the molecular formula C24H34ClF4N2O2+ and a molecular weight of 493.99 g/mol. Its IUPAC name is chloromethane;2-[[3-ethyl-2-(ethylamino)pyridin-1-ium-1-yl]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol.

Molecular Properties

• Compound Name: chloromethane;2-[[3-ethyl-2-(ethylamino)pyridin-1-ium-1-yl]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
• PubChem CID: 143024530
• Molecular Formula: C24H34ClF4N2O2+
• Molecular Weight: 493.99 g/mol
• Exact Mass: 493.22
• IUPAC Name: chloromethane;2-[[3-ethyl-2-(ethylamino)pyridin-1-ium-1-yl]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
• SMILES: CCNc1c(CC)ccc[n+]1CC(O)(CC(C)(C)c1cc(F)ccc1OC)C(F)(F)F.CCl
• InChI: InChI=1S/C23H30F4N2O2.CH3Cl/c1-6-16-9-8-12-29(20(16)28-7-2)15-22(30,23(25,26)27)14-21(3,4)18-13-17(24)10-11-19(18)31-5;1-2/h8-13,30H,6-7,14-15H2,1-5H3;1H3/p+1
• InChIKey: HYPFFWGEFHNYDX-UHFFFAOYSA-O
• XLogP: 5.63
• TPSA: 45.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.99
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of chloromethane;2-[[3-ethyl-2-(ethylamino)pyridin-1-ium-1-yl]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol?

The IUPAC name of chloromethane;2-[[3-ethyl-2-(ethylamino)pyridin-1-ium-1-yl]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol (CID 143024530) is chloromethane;2-[[3-ethyl-2-(ethylamino)pyridin-1-ium-1-yl]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol.

What is the SMILES notation for chloromethane;2-[[3-ethyl-2-(ethylamino)pyridin-1-ium-1-yl]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol?

The canonical SMILES for chloromethane;2-[[3-ethyl-2-(ethylamino)pyridin-1-ium-1-yl]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol is CCNc1c(CC)ccc[n+]1CC(O)(CC(C)(C)c1cc(F)ccc1OC)C(F)(F)F.CCl.

What is the InChIKey of chloromethane;2-[[3-ethyl-2-(ethylamino)pyridin-1-ium-1-yl]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol?

The InChIKey is HYPFFWGEFHNYDX-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H30F4N2O2.CH3Cl/c1-6-16-9-8-12-29(20(16)28-7-2)15-22(30,23(25,26)27)14-21(3,4)18-13-17(24)10-11-19(18)31-5;1-2/h8-13,30H,6-7,14-15H2,1-5H3;1H3/p+1.

What are the key properties of chloromethane;2-[[3-ethyl-2-(ethylamino)pyridin-1-ium-1-yl]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol?

chloromethane;2-[[3-ethyl-2-(ethylamino)pyridin-1-ium-1-yl]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol has a molecular weight of 493.99 g/mol, XLogP of 5.63, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for chloromethane;2-[[3-ethyl-2-(ethylamino)pyridin-1-ium-1-yl]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol is sourced from PubChem (CID 143024530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).