1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[1-(tert-butylamino)propan-2-ylamino]ethanol

C20H25F6N3O — CID 54577873

About 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[1-(tert-butylamino)propan-2-ylamino]ethanol

1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[1-(tert-butylamino)propan-2-ylamino]ethanol (PubChem CID 54577873) has the molecular formula C20H25F6N3O and a molecular weight of 437.43 g/mol. Its IUPAC name is 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[1-(tert-butylamino)propan-2-ylamino]ethanol.

Molecular Properties

• Compound Name: 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[1-(tert-butylamino)propan-2-ylamino]ethanol
• PubChem CID: 54577873
• Molecular Formula: C20H25F6N3O
• Molecular Weight: 437.43 g/mol
• Exact Mass: 437.19
• IUPAC Name: 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[1-(tert-butylamino)propan-2-ylamino]ethanol
• SMILES: CC(CNC(C)(C)C)NCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
• InChI: InChI=1S/C20H25F6N3O/c1-11(9-28-18(2,3)4)27-10-15(30)13-8-16(20(24,25)26)29-17-12(13)6-5-7-14(17)19(21,22)23/h5-8,11,15,27-28,30H,9-10H2,1-4H3
• InChIKey: CSMDGUGEATZDRM-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 57.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.43
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[1-(tert-butylamino)propan-2-ylamino]ethanol?

The IUPAC name of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[1-(tert-butylamino)propan-2-ylamino]ethanol (CID 54577873) is 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[1-(tert-butylamino)propan-2-ylamino]ethanol.

What is the SMILES notation for 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[1-(tert-butylamino)propan-2-ylamino]ethanol?

The canonical SMILES for 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[1-(tert-butylamino)propan-2-ylamino]ethanol is CC(CNC(C)(C)C)NCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12.

What is the InChIKey of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[1-(tert-butylamino)propan-2-ylamino]ethanol?

The InChIKey is CSMDGUGEATZDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F6N3O/c1-11(9-28-18(2,3)4)27-10-15(30)13-8-16(20(24,25)26)29-17-12(13)6-5-7-14(17)19(21,22)23/h5-8,11,15,27-28,30H,9-10H2,1-4H3.

What are the key properties of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[1-(tert-butylamino)propan-2-ylamino]ethanol?

1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[1-(tert-butylamino)propan-2-ylamino]ethanol has a molecular weight of 437.43 g/mol, XLogP of 4.67, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[1-(tert-butylamino)propan-2-ylamino]ethanol is sourced from PubChem (CID 54577873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).