ethane;7-fluoro-5-azaspiro[3.4]octane;3-(13-fluoro-16-methoxy-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-4,5-bis(trifluoromethyl)aniline

C31H39F8N7O2 — CID 170594934

About ethane;7-fluoro-5-azaspiro[3.4]octane;3-(13-fluoro-16-methoxy-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-4,5-bis(trifluoromethyl)aniline

ethane;7-fluoro-5-azaspiro[3.4]octane;3-(13-fluoro-16-methoxy-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-4,5-bis(trifluoromethyl)aniline (PubChem CID 170594934) has the molecular formula C31H39F8N7O2 and a molecular weight of 693.68 g/mol. Its IUPAC name is ethane;7-fluoro-5-azaspiro[3.4]octane;3-(13-fluoro-16-methoxy-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-4,5-bis(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: ethane;7-fluoro-5-azaspiro[3.4]octane;3-(13-fluoro-16-methoxy-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-4,5-bis(trifluoromethyl)aniline
• PubChem CID: 170594934
• Molecular Formula: C31H39F8N7O2
• Molecular Weight: 693.68 g/mol
• Exact Mass: 693.30
• IUPAC Name: ethane;7-fluoro-5-azaspiro[3.4]octane;3-(13-fluoro-16-methoxy-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-4,5-bis(trifluoromethyl)aniline
• SMILES: CC.COc1nc2c3c(nc(-c4cc(N)cc(C(F)(F)F)c4C(F)(F)F)c(F)c3n1)OC(C)CCNCCN2.FC1CNC2(CCC2)C1
• InChI: InChI=1S/C22H21F7N6O2.C7H12FN.C2H6/c1-9-3-4-31-5-6-32-18-13-17(34-20(35-18)36-2)15(23)16(33-19(13)37-9)11-7-10(30)8-12(21(24,25)26)14(11)22(27,28)29;8-6-4-7(9-5-6)2-1-3-7;1-2/h7-9,31H,3-6,30H2,1-2H3,(H,32,34,35);6,9H,1-5H2;1-2H3
• InChIKey: LSZHLHPZBNTFEB-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 119.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.68
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;7-fluoro-5-azaspiro[3.4]octane;3-(13-fluoro-16-methoxy-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-4,5-bis(trifluoromethyl)aniline?

The IUPAC name of ethane;7-fluoro-5-azaspiro[3.4]octane;3-(13-fluoro-16-methoxy-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-4,5-bis(trifluoromethyl)aniline (CID 170594934) is ethane;7-fluoro-5-azaspiro[3.4]octane;3-(13-fluoro-16-methoxy-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-4,5-bis(trifluoromethyl)aniline.

What is the SMILES notation for ethane;7-fluoro-5-azaspiro[3.4]octane;3-(13-fluoro-16-methoxy-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-4,5-bis(trifluoromethyl)aniline?

The canonical SMILES for ethane;7-fluoro-5-azaspiro[3.4]octane;3-(13-fluoro-16-methoxy-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-4,5-bis(trifluoromethyl)aniline is CC.COc1nc2c3c(nc(-c4cc(N)cc(C(F)(F)F)c4C(F)(F)F)c(F)c3n1)OC(C)CCNCCN2.FC1CNC2(CCC2)C1.

What is the InChIKey of ethane;7-fluoro-5-azaspiro[3.4]octane;3-(13-fluoro-16-methoxy-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-4,5-bis(trifluoromethyl)aniline?

The InChIKey is LSZHLHPZBNTFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F7N6O2.C7H12FN.C2H6/c1-9-3-4-31-5-6-32-18-13-17(34-20(35-18)36-2)15(23)16(33-19(13)37-9)11-7-10(30)8-12(21(24,25)26)14(11)22(27,28)29;8-6-4-7(9-5-6)2-1-3-7;1-2/h7-9,31H,3-6,30H2,1-2H3,(H,32,34,35);6,9H,1-5H2;1-2H3.

What are the key properties of ethane;7-fluoro-5-azaspiro[3.4]octane;3-(13-fluoro-16-methoxy-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-4,5-bis(trifluoromethyl)aniline?

ethane;7-fluoro-5-azaspiro[3.4]octane;3-(13-fluoro-16-methoxy-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-4,5-bis(trifluoromethyl)aniline has a molecular weight of 693.68 g/mol, XLogP of 6.90, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;7-fluoro-5-azaspiro[3.4]octane;3-(13-fluoro-16-methoxy-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-4,5-bis(trifluoromethyl)aniline is sourced from PubChem (CID 170594934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).