5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-(4-fluoropyrrolidin-3-yl)carbamate;tert-butyl N-[4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]carbamate;bis(4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine)

C66H69BrF16N12O4 — CID 162089664

About 5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-(4-fluoropyrrolidin-3-yl)carbamate;tert-butyl N-[4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]carbamate;bis(4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine)

5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-(4-fluoropyrrolidin-3-yl)carbamate;tert-butyl N-[4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]carbamate;bis(4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine) (PubChem CID 162089664) has the molecular formula C66H69BrF16N12O4 and a molecular weight of 1478.23 g/mol. Its IUPAC name is 5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-(4-fluoropyrrolidin-3-yl)carbamate;tert-butyl N-[4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]carbamate;bis(4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine).

Molecular Properties

• Compound Name: 5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-(4-fluoropyrrolidin-3-yl)carbamate;tert-butyl N-[4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]carbamate;bis(4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine)
• PubChem CID: 162089664
• Molecular Formula: C66H69BrF16N12O4
• Molecular Weight: 1478.23 g/mol
• Exact Mass: 1476.45
• IUPAC Name: 5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-(4-fluoropyrrolidin-3-yl)carbamate;tert-butyl N-[4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]carbamate;bis(4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine)
• SMILES: CC(C)(C)OC(=O)NC1CN(c2ccc(C(F)(F)F)c3ncccc23)CC1F.CC(C)(C)OC(=O)NC1CNCC1F.FC(F)(F)c1ccc(Br)c2cccnc12.NC1CN(c2ccc(C(F)(F)F)c3ncccc23)CC1F.NC1CN(c2ccc(C(F)(F)F)c3ncccc23)CC1F
• InChI: InChI=1S/C19H21F4N3O2.2C14H13F4N3.C10H5BrF3N.C9H17FN2O2/c1-18(2,3)28-17(27)25-14-10-26(9-13(14)20)15-7-6-12(19(21,22)23)16-11(15)5-4-8-24-16;2*15-10-6-21(7-11(10)19)12-4-3-9(14(16,17)18)13-8(12)2-1-5-20-13;11-8-4-3-7(10(12,13)14)9-6(8)2-1-5-15-9;1-9(2,3)14-8(13)12-7-5-11-4-6(7)10/h4-8,13-14H,9-10H2,1-3H3,(H,25,27);2*1-5,10-11H,6-7,19H2;1-5H;6-7,11H,4-5H2,1-3H3,(H,12,13)
• InChIKey: ZDKWOXFFMCLEJF-UHFFFAOYSA-N
• XLogP: 14.62
• TPSA: 202.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1478.23
LogP ≤ 5	14.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-(4-fluoropyrrolidin-3-yl)carbamate;tert-butyl N-[4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]carbamate;bis(4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine)?

The IUPAC name of 5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-(4-fluoropyrrolidin-3-yl)carbamate;tert-butyl N-[4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]carbamate;bis(4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine) (CID 162089664) is 5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-(4-fluoropyrrolidin-3-yl)carbamate;tert-butyl N-[4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]carbamate;bis(4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine).

What is the SMILES notation for 5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-(4-fluoropyrrolidin-3-yl)carbamate;tert-butyl N-[4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]carbamate;bis(4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine)?

The canonical SMILES for 5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-(4-fluoropyrrolidin-3-yl)carbamate;tert-butyl N-[4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]carbamate;bis(4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine) is CC(C)(C)OC(=O)NC1CN(c2ccc(C(F)(F)F)c3ncccc23)CC1F.CC(C)(C)OC(=O)NC1CNCC1F.FC(F)(F)c1ccc(Br)c2cccnc12.NC1CN(c2ccc(C(F)(F)F)c3ncccc23)CC1F.NC1CN(c2ccc(C(F)(F)F)c3ncccc23)CC1F.

What is the InChIKey of 5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-(4-fluoropyrrolidin-3-yl)carbamate;tert-butyl N-[4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]carbamate;bis(4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine)?

The InChIKey is ZDKWOXFFMCLEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F4N3O2.2C14H13F4N3.C10H5BrF3N.C9H17FN2O2/c1-18(2,3)28-17(27)25-14-10-26(9-13(14)20)15-7-6-12(19(21,22)23)16-11(15)5-4-8-24-16;2*15-10-6-21(7-11(10)19)12-4-3-9(14(16,17)18)13-8(12)2-1-5-20-13;11-8-4-3-7(10(12,13)14)9-6(8)2-1-5-15-9;1-9(2,3)14-8(13)12-7-5-11-4-6(7)10/h4-8,13-14H,9-10H2,1-3H3,(H,25,27);2*1-5,10-11H,6-7,19H2;1-5H;6-7,11H,4-5H2,1-3H3,(H,12,13).

What are the key properties of 5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-(4-fluoropyrrolidin-3-yl)carbamate;tert-butyl N-[4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]carbamate;bis(4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine)?

5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-(4-fluoropyrrolidin-3-yl)carbamate;tert-butyl N-[4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]carbamate;bis(4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine) has a molecular weight of 1478.23 g/mol, XLogP of 14.62, 5 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-(4-fluoropyrrolidin-3-yl)carbamate;tert-butyl N-[4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]carbamate;bis(4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine) is sourced from PubChem (CID 162089664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).