5-bromo-3-fluoro-2-methylaniline;5-bromo-7-fluoro-8-methylquinoline;tert-butyl 2-[(3S,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl 2-[(3S,5S)-5-methylpiperidin-3-yl]acetate;(3R,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-amine;methanol;propane-1,2,3-triol

C71H98Br2F4N8O8 — CID 161432977

About 5-bromo-3-fluoro-2-methylaniline;5-bromo-7-fluoro-8-methylquinoline;tert-butyl 2-[(3S,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl 2-[(3S,5S)-5-methylpiperidin-3-yl]acetate;(3R,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-amine;methanol;propane-1,2,3-triol

5-bromo-3-fluoro-2-methylaniline;5-bromo-7-fluoro-8-methylquinoline;tert-butyl 2-[(3S,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl 2-[(3S,5S)-5-methylpiperidin-3-yl]acetate;(3R,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-amine;methanol;propane-1,2,3-triol (PubChem CID 161432977) has the molecular formula C71H98Br2F4N8O8 and a molecular weight of 1427.41 g/mol. Its IUPAC name is 5-bromo-3-fluoro-2-methylaniline;5-bromo-7-fluoro-8-methylquinoline;tert-butyl 2-[(3S,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl 2-[(3S,5S)-5-methylpiperidin-3-yl]acetate;(3R,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-amine;methanol;propane-1,2,3-triol.

Molecular Properties

• Compound Name: 5-bromo-3-fluoro-2-methylaniline;5-bromo-7-fluoro-8-methylquinoline;tert-butyl 2-[(3S,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl 2-[(3S,5S)-5-methylpiperidin-3-yl]acetate;(3R,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-amine;methanol;propane-1,2,3-triol
• PubChem CID: 161432977
• Molecular Formula: C71H98Br2F4N8O8
• Molecular Weight: 1427.41 g/mol
• Exact Mass: 1424.58
• IUPAC Name: 5-bromo-3-fluoro-2-methylaniline;5-bromo-7-fluoro-8-methylquinoline;tert-butyl 2-[(3S,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl 2-[(3S,5S)-5-methylpiperidin-3-yl]acetate;(3R,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-amine;methanol;propane-1,2,3-triol
• SMILES: CO.C[C@@H]1CNC[C@H](CC(=O)OC(C)(C)C)C1.Cc1c(F)cc(Br)c2cccnc12.Cc1c(F)cc(N2C[C@@H](C)C[C@@H](CC(=O)OC(C)(C)C)C2)c2cccnc12.Cc1c(F)cc(N2C[C@@H](C)C[C@@H](N)C2)c2cccnc12.Cc1c(N)cc(Br)cc1F.OCC(O)CO
• InChI: InChI=1S/C22H29FN2O2.C16H20FN3.C12H23NO2.C10H7BrFN.C7H7BrFN.C3H8O3.CH4O/c1-14-9-16(10-20(26)27-22(3,4)5)13-25(12-14)19-11-18(23)15(2)21-17(19)7-6-8-24-21;1-10-6-12(18)9-20(8-10)15-7-14(17)11(2)16-13(15)4-3-5-19-16;1-9-5-10(8-13-7-9)6-11(14)15-12(2,3)4;1-6-9(12)5-8(11)7-3-2-4-13-10(6)7;1-4-6(9)2-5(8)3-7(4)10;4-1-3(6)2-5;1-2/h6-8,11,14,16H,9-10,12-13H2,1-5H3;3-5,7,10,12H,6,8-9,18H2,1-2H3;9-10,13H,5-8H2,1-4H3;2-5H,1H3;2-3H,10H2,1H3;3-6H,1-2H2;2H,1H3/t14-,16-;10-,12+;9-,10-;;;;/m000..../s1
• InChIKey: VYGPAYNIHNPVQU-AKGDOPHDSA-N
• XLogP: 13.56
• TPSA: 242.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1427.41
LogP ≤ 5	13.56
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-fluoro-2-methylaniline;5-bromo-7-fluoro-8-methylquinoline;tert-butyl 2-[(3S,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl 2-[(3S,5S)-5-methylpiperidin-3-yl]acetate;(3R,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-amine;methanol;propane-1,2,3-triol?

The IUPAC name of 5-bromo-3-fluoro-2-methylaniline;5-bromo-7-fluoro-8-methylquinoline;tert-butyl 2-[(3S,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl 2-[(3S,5S)-5-methylpiperidin-3-yl]acetate;(3R,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-amine;methanol;propane-1,2,3-triol (CID 161432977) is 5-bromo-3-fluoro-2-methylaniline;5-bromo-7-fluoro-8-methylquinoline;tert-butyl 2-[(3S,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl 2-[(3S,5S)-5-methylpiperidin-3-yl]acetate;(3R,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-amine;methanol;propane-1,2,3-triol.

What is the SMILES notation for 5-bromo-3-fluoro-2-methylaniline;5-bromo-7-fluoro-8-methylquinoline;tert-butyl 2-[(3S,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl 2-[(3S,5S)-5-methylpiperidin-3-yl]acetate;(3R,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-amine;methanol;propane-1,2,3-triol?

The canonical SMILES for 5-bromo-3-fluoro-2-methylaniline;5-bromo-7-fluoro-8-methylquinoline;tert-butyl 2-[(3S,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl 2-[(3S,5S)-5-methylpiperidin-3-yl]acetate;(3R,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-amine;methanol;propane-1,2,3-triol is CO.C[C@@H]1CNC[C@H](CC(=O)OC(C)(C)C)C1.Cc1c(F)cc(Br)c2cccnc12.Cc1c(F)cc(N2C[C@@H](C)C[C@@H](CC(=O)OC(C)(C)C)C2)c2cccnc12.Cc1c(F)cc(N2C[C@@H](C)C[C@@H](N)C2)c2cccnc12.Cc1c(N)cc(Br)cc1F.OCC(O)CO.

What is the InChIKey of 5-bromo-3-fluoro-2-methylaniline;5-bromo-7-fluoro-8-methylquinoline;tert-butyl 2-[(3S,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl 2-[(3S,5S)-5-methylpiperidin-3-yl]acetate;(3R,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-amine;methanol;propane-1,2,3-triol?

The InChIKey is VYGPAYNIHNPVQU-AKGDOPHDSA-N. The full InChI is InChI=1S/C22H29FN2O2.C16H20FN3.C12H23NO2.C10H7BrFN.C7H7BrFN.C3H8O3.CH4O/c1-14-9-16(10-20(26)27-22(3,4)5)13-25(12-14)19-11-18(23)15(2)21-17(19)7-6-8-24-21;1-10-6-12(18)9-20(8-10)15-7-14(17)11(2)16-13(15)4-3-5-19-16;1-9-5-10(8-13-7-9)6-11(14)15-12(2,3)4;1-6-9(12)5-8(11)7-3-2-4-13-10(6)7;1-4-6(9)2-5(8)3-7(4)10;4-1-3(6)2-5;1-2/h6-8,11,14,16H,9-10,12-13H2,1-5H3;3-5,7,10,12H,6,8-9,18H2,1-2H3;9-10,13H,5-8H2,1-4H3;2-5H,1H3;2-3H,10H2,1H3;3-6H,1-2H2;2H,1H3/t14-,16-;10-,12+;9-,10-;;;;/m000..../s1.

What are the key properties of 5-bromo-3-fluoro-2-methylaniline;5-bromo-7-fluoro-8-methylquinoline;tert-butyl 2-[(3S,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl 2-[(3S,5S)-5-methylpiperidin-3-yl]acetate;(3R,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-amine;methanol;propane-1,2,3-triol?

5-bromo-3-fluoro-2-methylaniline;5-bromo-7-fluoro-8-methylquinoline;tert-butyl 2-[(3S,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl 2-[(3S,5S)-5-methylpiperidin-3-yl]acetate;(3R,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-amine;methanol;propane-1,2,3-triol has a molecular weight of 1427.41 g/mol, XLogP of 13.56, 8 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-fluoro-2-methylaniline;5-bromo-7-fluoro-8-methylquinoline;tert-butyl 2-[(3S,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl 2-[(3S,5S)-5-methylpiperidin-3-yl]acetate;(3R,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-amine;methanol;propane-1,2,3-triol is sourced from PubChem (CID 161432977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).