4-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]-3-methoxy-N,N-dimethylbutan-1-amine;4-[2-[2-(3-ethoxyphenyl)ethyl]phenoxy]-3-methoxy-N,N-dimethylbutan-1-amine;3-methoxy-N,N-dimethyl-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-1-amine

C67H90F5N3O9 — CID 161166409

About 4-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]-3-methoxy-N,N-dimethylbutan-1-amine;4-[2-[2-(3-ethoxyphenyl)ethyl]phenoxy]-3-methoxy-N,N-dimethylbutan-1-amine;3-methoxy-N,N-dimethyl-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-1-amine

4-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]-3-methoxy-N,N-dimethylbutan-1-amine;4-[2-[2-(3-ethoxyphenyl)ethyl]phenoxy]-3-methoxy-N,N-dimethylbutan-1-amine;3-methoxy-N,N-dimethyl-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-1-amine (PubChem CID 161166409) has the molecular formula C67H90F5N3O9 and a molecular weight of 1176.46 g/mol. Its IUPAC name is 4-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]-3-methoxy-N,N-dimethylbutan-1-amine;4-[2-[2-(3-ethoxyphenyl)ethyl]phenoxy]-3-methoxy-N,N-dimethylbutan-1-amine;3-methoxy-N,N-dimethyl-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-1-amine.

Molecular Properties

• Compound Name: 4-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]-3-methoxy-N,N-dimethylbutan-1-amine;4-[2-[2-(3-ethoxyphenyl)ethyl]phenoxy]-3-methoxy-N,N-dimethylbutan-1-amine;3-methoxy-N,N-dimethyl-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-1-amine
• PubChem CID: 161166409
• Molecular Formula: C67H90F5N3O9
• Molecular Weight: 1176.46 g/mol
• Exact Mass: 1175.66
• IUPAC Name: 4-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]-3-methoxy-N,N-dimethylbutan-1-amine;4-[2-[2-(3-ethoxyphenyl)ethyl]phenoxy]-3-methoxy-N,N-dimethylbutan-1-amine;3-methoxy-N,N-dimethyl-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-1-amine
• SMILES: CCOc1cccc(CCc2ccccc2OCC(CCN(C)C)OC)c1.COC(CCN(C)C)COc1ccccc1CCc1cccc(OC(F)(F)F)c1.COC(CCN(C)C)COc1ccccc1CCc1cccc(OC(F)F)c1
• InChI: InChI=1S/C23H33NO3.C22H28F3NO3.C22H29F2NO3/c1-5-26-21-11-8-9-19(17-21)13-14-20-10-6-7-12-23(20)27-18-22(25-4)15-16-24(2)3;1-26(2)14-13-20(27-3)16-28-21-10-5-4-8-18(21)12-11-17-7-6-9-19(15-17)29-22(23,24)25;1-25(2)14-13-20(26-3)16-27-21-10-5-4-8-18(21)12-11-17-7-6-9-19(15-17)28-22(23)24/h6-12,17,22H,5,13-16,18H2,1-4H3;4-10,15,20H,11-14,16H2,1-3H3;4-10,15,20,22H,11-14,16H2,1-3H3
• InChIKey: UQPDOGHNQZVFRY-UHFFFAOYSA-N
• XLogP: 13.35
• TPSA: 92.79 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 35
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1176.46
LogP ≤ 5	13.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]-3-methoxy-N,N-dimethylbutan-1-amine;4-[2-[2-(3-ethoxyphenyl)ethyl]phenoxy]-3-methoxy-N,N-dimethylbutan-1-amine;3-methoxy-N,N-dimethyl-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-1-amine?

The IUPAC name of 4-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]-3-methoxy-N,N-dimethylbutan-1-amine;4-[2-[2-(3-ethoxyphenyl)ethyl]phenoxy]-3-methoxy-N,N-dimethylbutan-1-amine;3-methoxy-N,N-dimethyl-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-1-amine (CID 161166409) is 4-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]-3-methoxy-N,N-dimethylbutan-1-amine;4-[2-[2-(3-ethoxyphenyl)ethyl]phenoxy]-3-methoxy-N,N-dimethylbutan-1-amine;3-methoxy-N,N-dimethyl-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-1-amine.

What is the SMILES notation for 4-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]-3-methoxy-N,N-dimethylbutan-1-amine;4-[2-[2-(3-ethoxyphenyl)ethyl]phenoxy]-3-methoxy-N,N-dimethylbutan-1-amine;3-methoxy-N,N-dimethyl-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-1-amine?

The canonical SMILES for 4-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]-3-methoxy-N,N-dimethylbutan-1-amine;4-[2-[2-(3-ethoxyphenyl)ethyl]phenoxy]-3-methoxy-N,N-dimethylbutan-1-amine;3-methoxy-N,N-dimethyl-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-1-amine is CCOc1cccc(CCc2ccccc2OCC(CCN(C)C)OC)c1.COC(CCN(C)C)COc1ccccc1CCc1cccc(OC(F)(F)F)c1.COC(CCN(C)C)COc1ccccc1CCc1cccc(OC(F)F)c1.

What is the InChIKey of 4-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]-3-methoxy-N,N-dimethylbutan-1-amine;4-[2-[2-(3-ethoxyphenyl)ethyl]phenoxy]-3-methoxy-N,N-dimethylbutan-1-amine;3-methoxy-N,N-dimethyl-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-1-amine?

The InChIKey is UQPDOGHNQZVFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO3.C22H28F3NO3.C22H29F2NO3/c1-5-26-21-11-8-9-19(17-21)13-14-20-10-6-7-12-23(20)27-18-22(25-4)15-16-24(2)3;1-26(2)14-13-20(27-3)16-28-21-10-5-4-8-18(21)12-11-17-7-6-9-19(15-17)29-22(23,24)25;1-25(2)14-13-20(26-3)16-27-21-10-5-4-8-18(21)12-11-17-7-6-9-19(15-17)28-22(23)24/h6-12,17,22H,5,13-16,18H2,1-4H3;4-10,15,20H,11-14,16H2,1-3H3;4-10,15,20,22H,11-14,16H2,1-3H3.

What are the key properties of 4-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]-3-methoxy-N,N-dimethylbutan-1-amine;4-[2-[2-(3-ethoxyphenyl)ethyl]phenoxy]-3-methoxy-N,N-dimethylbutan-1-amine;3-methoxy-N,N-dimethyl-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-1-amine?

4-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]-3-methoxy-N,N-dimethylbutan-1-amine;4-[2-[2-(3-ethoxyphenyl)ethyl]phenoxy]-3-methoxy-N,N-dimethylbutan-1-amine;3-methoxy-N,N-dimethyl-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-1-amine has a molecular weight of 1176.46 g/mol, XLogP of 13.35, 35 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]-3-methoxy-N,N-dimethylbutan-1-amine;4-[2-[2-(3-ethoxyphenyl)ethyl]phenoxy]-3-methoxy-N,N-dimethylbutan-1-amine;3-methoxy-N,N-dimethyl-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-1-amine is sourced from PubChem (CID 161166409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).