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

C25H27F3N2O — CID 11517558

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

2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-(quinolin-5-ylamino)propan-2-ol (PubChem CID 11517558) has the molecular formula C25H27F3N2O and a molecular weight of 428.50 g/mol. Its IUPAC name is 2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-(quinolin-5-ylamino)propan-2-ol.

Molecular Properties

• Compound Name: 2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-(quinolin-5-ylamino)propan-2-ol
• PubChem CID: 11517558
• Molecular Formula: C25H27F3N2O
• Molecular Weight: 428.50 g/mol
• Exact Mass: 428.21
• IUPAC Name: 2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-(quinolin-5-ylamino)propan-2-ol
• SMILES: CCC1(CC(O)(CNc2cccc3ncccc23)C(F)(F)F)CCCc2ccccc21
• InChI: InChI=1S/C25H27F3N2O/c1-2-23(14-6-9-18-8-3-4-11-20(18)23)16-24(31,25(26,27)28)17-30-22-13-5-12-21-19(22)10-7-15-29-21/h3-5,7-8,10-13,15,30-31H,2,6,9,14,16-17H2,1H3
• InChIKey: HOGKUWCBDMVMEX-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 45.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.50
LogP ≤ 5	6.01
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-(quinolin-5-ylamino)propan-2-ol?

The IUPAC name of 2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-(quinolin-5-ylamino)propan-2-ol (CID 11517558) is 2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-(quinolin-5-ylamino)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-(quinolin-5-ylamino)propan-2-ol?

The canonical SMILES for 2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-(quinolin-5-ylamino)propan-2-ol is CCC1(CC(O)(CNc2cccc3ncccc23)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-(quinolin-5-ylamino)propan-2-ol?

The InChIKey is HOGKUWCBDMVMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2O/c1-2-23(14-6-9-18-8-3-4-11-20(18)23)16-24(31,25(26,27)28)17-30-22-13-5-12-21-19(22)10-7-15-29-21/h3-5,7-8,10-13,15,30-31H,2,6,9,14,16-17H2,1H3.

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

2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-(quinolin-5-ylamino)propan-2-ol has a molecular weight of 428.50 g/mol, XLogP of 6.01, 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-(quinolin-5-ylamino)propan-2-ol is sourced from PubChem (CID 11517558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).