acetaldehyde;ethane;2-fluoro-5-[13-fluoro-6,8-dimethyl-16-[2-(methylamino)butoxy]-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-3-methyl-4-(trifluoromethyl)aniline

C31H44F5N7O3 — CID 177041358

About acetaldehyde;ethane;2-fluoro-5-[13-fluoro-6,8-dimethyl-16-[2-(methylamino)butoxy]-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-3-methyl-4-(trifluoromethyl)aniline

acetaldehyde;ethane;2-fluoro-5-[13-fluoro-6,8-dimethyl-16-[2-(methylamino)butoxy]-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-3-methyl-4-(trifluoromethyl)aniline (PubChem CID 177041358) has the molecular formula C31H44F5N7O3 and a molecular weight of 657.73 g/mol. Its IUPAC name is acetaldehyde;ethane;2-fluoro-5-[13-fluoro-6,8-dimethyl-16-[2-(methylamino)butoxy]-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-3-methyl-4-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: acetaldehyde;ethane;2-fluoro-5-[13-fluoro-6,8-dimethyl-16-[2-(methylamino)butoxy]-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-3-methyl-4-(trifluoromethyl)aniline
• PubChem CID: 177041358
• Molecular Formula: C31H44F5N7O3
• Molecular Weight: 657.73 g/mol
• Exact Mass: 657.34
• IUPAC Name: acetaldehyde;ethane;2-fluoro-5-[13-fluoro-6,8-dimethyl-16-[2-(methylamino)butoxy]-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-3-methyl-4-(trifluoromethyl)aniline
• SMILES: CC.CC=O.CCC(COc1nc2c3c(nc(-c4cc(N)c(F)c(C)c4C(F)(F)F)c(F)c3n1)OC(C)CC(C)NCCN2)NC
• InChI: InChI=1S/C27H34F5N7O2.C2H4O.C2H6/c1-6-15(34-5)11-40-26-38-23-18-24(39-26)36-8-7-35-12(2)9-13(3)41-25(18)37-22(21(23)29)16-10-17(33)20(28)14(4)19(16)27(30,31)32;1-2-3;1-2/h10,12-13,15,34-35H,6-9,11,33H2,1-5H3,(H,36,38,39);2H,1H3;1-2H3
• InChIKey: OQGUVHHJYCPXFU-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 136.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.73
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;ethane;2-fluoro-5-[13-fluoro-6,8-dimethyl-16-[2-(methylamino)butoxy]-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-3-methyl-4-(trifluoromethyl)aniline?

The IUPAC name of acetaldehyde;ethane;2-fluoro-5-[13-fluoro-6,8-dimethyl-16-[2-(methylamino)butoxy]-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-3-methyl-4-(trifluoromethyl)aniline (CID 177041358) is acetaldehyde;ethane;2-fluoro-5-[13-fluoro-6,8-dimethyl-16-[2-(methylamino)butoxy]-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-3-methyl-4-(trifluoromethyl)aniline.

What is the SMILES notation for acetaldehyde;ethane;2-fluoro-5-[13-fluoro-6,8-dimethyl-16-[2-(methylamino)butoxy]-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-3-methyl-4-(trifluoromethyl)aniline?

The canonical SMILES for acetaldehyde;ethane;2-fluoro-5-[13-fluoro-6,8-dimethyl-16-[2-(methylamino)butoxy]-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-3-methyl-4-(trifluoromethyl)aniline is CC.CC=O.CCC(COc1nc2c3c(nc(-c4cc(N)c(F)c(C)c4C(F)(F)F)c(F)c3n1)OC(C)CC(C)NCCN2)NC.

What is the InChIKey of acetaldehyde;ethane;2-fluoro-5-[13-fluoro-6,8-dimethyl-16-[2-(methylamino)butoxy]-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-3-methyl-4-(trifluoromethyl)aniline?

The InChIKey is OQGUVHHJYCPXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F5N7O2.C2H4O.C2H6/c1-6-15(34-5)11-40-26-38-23-18-24(39-26)36-8-7-35-12(2)9-13(3)41-25(18)37-22(21(23)29)16-10-17(33)20(28)14(4)19(16)27(30,31)32;1-2-3;1-2/h10,12-13,15,34-35H,6-9,11,33H2,1-5H3,(H,36,38,39);2H,1H3;1-2H3.

What are the key properties of acetaldehyde;ethane;2-fluoro-5-[13-fluoro-6,8-dimethyl-16-[2-(methylamino)butoxy]-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-3-methyl-4-(trifluoromethyl)aniline?

acetaldehyde;ethane;2-fluoro-5-[13-fluoro-6,8-dimethyl-16-[2-(methylamino)butoxy]-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-3-methyl-4-(trifluoromethyl)aniline has a molecular weight of 657.73 g/mol, XLogP of 6.05, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for acetaldehyde;ethane;2-fluoro-5-[13-fluoro-6,8-dimethyl-16-[2-(methylamino)butoxy]-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-3-methyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 177041358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).