ethane;2-fluoro-5-(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-(trifluoromethyl)aniline

C27H39F5N6O2 — CID 170594468

About ethane;2-fluoro-5-(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-(trifluoromethyl)aniline

ethane;2-fluoro-5-(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-(trifluoromethyl)aniline (PubChem CID 170594468) has the molecular formula C27H39F5N6O2 and a molecular weight of 574.64 g/mol. Its IUPAC name is ethane;2-fluoro-5-(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-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: ethane;2-fluoro-5-(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-(trifluoromethyl)aniline
• PubChem CID: 170594468
• Molecular Formula: C27H39F5N6O2
• Molecular Weight: 574.64 g/mol
• Exact Mass: 574.31
• IUPAC Name: ethane;2-fluoro-5-(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-(trifluoromethyl)aniline
• SMILES: CC.CC.CC.COc1nc2c3c(nc(-c4cc(N)c(F)cc4C(F)(F)F)c(F)c3n1)OC(C)CCNCCN2
• InChI: InChI=1S/C21H21F5N6O2.3C2H6/c1-9-3-4-28-5-6-29-18-14-17(31-20(32-18)33-2)15(23)16(30-19(14)34-9)10-7-13(27)12(22)8-11(10)21(24,25)26;3*1-2/h7-9,28H,3-6,27H2,1-2H3,(H,29,31,32);3*1-2H3
• InChIKey: LMYRJXCMYVANSX-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 107.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.64
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;2-fluoro-5-(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-(trifluoromethyl)aniline?

The IUPAC name of ethane;2-fluoro-5-(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-(trifluoromethyl)aniline (CID 170594468) is ethane;2-fluoro-5-(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-(trifluoromethyl)aniline.

What is the SMILES notation for ethane;2-fluoro-5-(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-(trifluoromethyl)aniline?

The canonical SMILES for ethane;2-fluoro-5-(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-(trifluoromethyl)aniline is CC.CC.CC.COc1nc2c3c(nc(-c4cc(N)c(F)cc4C(F)(F)F)c(F)c3n1)OC(C)CCNCCN2.

What is the InChIKey of ethane;2-fluoro-5-(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-(trifluoromethyl)aniline?

The InChIKey is LMYRJXCMYVANSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F5N6O2.3C2H6/c1-9-3-4-28-5-6-29-18-14-17(31-20(32-18)33-2)15(23)16(30-19(14)34-9)10-7-13(27)12(22)8-11(10)21(24,25)26;3*1-2/h7-9,28H,3-6,27H2,1-2H3,(H,29,31,32);3*1-2H3.

What are the key properties of ethane;2-fluoro-5-(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-(trifluoromethyl)aniline?

ethane;2-fluoro-5-(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-(trifluoromethyl)aniline has a molecular weight of 574.64 g/mol, XLogP of 6.83, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-fluoro-5-(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-(trifluoromethyl)aniline is sourced from PubChem (CID 170594468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).