5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-[(3R,4R)-4-methylpyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]carbamate;methane;(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine

C56H69BrF9N9O4 — CID 158287613

About 5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-[(3R,4R)-4-methylpyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]carbamate;methane;(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine

5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-[(3R,4R)-4-methylpyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]carbamate;methane;(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine (PubChem CID 158287613) has the molecular formula C56H69BrF9N9O4 and a molecular weight of 1183.11 g/mol. Its IUPAC name is 5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-[(3R,4R)-4-methylpyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]carbamate;methane;(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine.

Molecular Properties

• Compound Name: 5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-[(3R,4R)-4-methylpyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]carbamate;methane;(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine
• PubChem CID: 158287613
• Molecular Formula: C56H69BrF9N9O4
• Molecular Weight: 1183.11 g/mol
• Exact Mass: 1181.45
• IUPAC Name: 5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-[(3R,4R)-4-methylpyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]carbamate;methane;(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine
• SMILES: C.C[C@@H]1CN(c2ccc(C(F)(F)F)c3ncccc23)C[C@@H]1N.C[C@@H]1CN(c2ccc(C(F)(F)F)c3ncccc23)C[C@@H]1NC(=O)OC(C)(C)C.C[C@@H]1CNC[C@@H]1NC(=O)OC(C)(C)C.FC(F)(F)c1ccc(Br)c2cccnc12
• InChI: InChI=1S/C20H24F3N3O2.C15H16F3N3.C10H5BrF3N.C10H20N2O2.CH4/c1-12-10-26(11-15(12)25-18(27)28-19(2,3)4)16-8-7-14(20(21,22)23)17-13(16)6-5-9-24-17;1-9-7-21(8-12(9)19)13-5-4-11(15(16,17)18)14-10(13)3-2-6-20-14;11-8-4-3-7(10(12,13)14)9-6(8)2-1-5-15-9;1-7-5-11-6-8(7)12-9(13)14-10(2,3)4;/h5-9,12,15H,10-11H2,1-4H3,(H,25,27);2-6,9,12H,7-8,19H2,1H3;1-5H;7-8,11H,5-6H2,1-4H3,(H,12,13);1H4/t12-,15+;9-,12+;;7-,8+;/m11.1./s1
• InChIKey: GKYYMDRFIPPVTH-CTIKNWTFSA-N
• XLogP: 13.41
• TPSA: 159.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1183.11
LogP ≤ 5	13.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-[(3R,4R)-4-methylpyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]carbamate;methane;(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine?

The IUPAC name of 5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-[(3R,4R)-4-methylpyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]carbamate;methane;(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine (CID 158287613) is 5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-[(3R,4R)-4-methylpyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]carbamate;methane;(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine.

What is the SMILES notation for 5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-[(3R,4R)-4-methylpyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]carbamate;methane;(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine?

The canonical SMILES for 5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-[(3R,4R)-4-methylpyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]carbamate;methane;(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine is C.C[C@@H]1CN(c2ccc(C(F)(F)F)c3ncccc23)C[C@@H]1N.C[C@@H]1CN(c2ccc(C(F)(F)F)c3ncccc23)C[C@@H]1NC(=O)OC(C)(C)C.C[C@@H]1CNC[C@@H]1NC(=O)OC(C)(C)C.FC(F)(F)c1ccc(Br)c2cccnc12.

What is the InChIKey of 5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-[(3R,4R)-4-methylpyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]carbamate;methane;(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine?

The InChIKey is GKYYMDRFIPPVTH-CTIKNWTFSA-N. The full InChI is InChI=1S/C20H24F3N3O2.C15H16F3N3.C10H5BrF3N.C10H20N2O2.CH4/c1-12-10-26(11-15(12)25-18(27)28-19(2,3)4)16-8-7-14(20(21,22)23)17-13(16)6-5-9-24-17;1-9-7-21(8-12(9)19)13-5-4-11(15(16,17)18)14-10(13)3-2-6-20-14;11-8-4-3-7(10(12,13)14)9-6(8)2-1-5-15-9;1-7-5-11-6-8(7)12-9(13)14-10(2,3)4;/h5-9,12,15H,10-11H2,1-4H3,(H,25,27);2-6,9,12H,7-8,19H2,1H3;1-5H;7-8,11H,5-6H2,1-4H3,(H,12,13);1H4/t12-,15+;9-,12+;;7-,8+;/m11.1./s1.

What are the key properties of 5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-[(3R,4R)-4-methylpyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]carbamate;methane;(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine?

5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-[(3R,4R)-4-methylpyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]carbamate;methane;(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine has a molecular weight of 1183.11 g/mol, XLogP of 13.41, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-[(3R,4R)-4-methylpyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]carbamate;methane;(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine is sourced from PubChem (CID 158287613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).