2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]propan-2-ol

C26H29F3N2O — CID 11568433

About 2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]propan-2-ol

2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]propan-2-ol (PubChem CID 11568433) has the molecular formula C26H29F3N2O and a molecular weight of 442.53 g/mol. Its IUPAC name is 2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]propan-2-ol.

Molecular Properties

• Compound Name: 2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]propan-2-ol
• PubChem CID: 11568433
• Molecular Formula: C26H29F3N2O
• Molecular Weight: 442.53 g/mol
• Exact Mass: 442.22
• IUPAC Name: 2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]propan-2-ol
• SMILES: CCC1(CC(O)(CNc2cccc3nc(C)ccc23)C(F)(F)F)CCCc2ccccc21
• InChI: InChI=1S/C26H29F3N2O/c1-3-24(15-7-9-19-8-4-5-10-21(19)24)16-25(32,26(27,28)29)17-30-22-11-6-12-23-20(22)14-13-18(2)31-23/h4-6,8,10-14,30,32H,3,7,9,15-17H2,1-2H3
• InChIKey: XJFFZMILSHZEQK-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 45.15 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	442.53
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]propan-2-ol?

The IUPAC name of 2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]propan-2-ol (CID 11568433) is 2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]propan-2-ol.

What is the SMILES notation for 2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]propan-2-ol?

The canonical SMILES for 2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]propan-2-ol is CCC1(CC(O)(CNc2cccc3nc(C)ccc23)C(F)(F)F)CCCc2ccccc21.

What is the InChIKey of 2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]propan-2-ol?

The InChIKey is XJFFZMILSHZEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N2O/c1-3-24(15-7-9-19-8-4-5-10-21(19)24)16-25(32,26(27,28)29)17-30-22-11-6-12-23-20(22)14-13-18(2)31-23/h4-6,8,10-14,30,32H,3,7,9,15-17H2,1-2H3.

What are the key properties of 2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]propan-2-ol?

2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]propan-2-ol has a molecular weight of 442.53 g/mol, XLogP of 6.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]propan-2-ol is sourced from PubChem (CID 11568433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).