(3R)-N-methyl-3-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N-(trifluoromethyl)butan-1-amine

C22H22F9NO3 — CID 135372992

About (3R)-N-methyl-3-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N-(trifluoromethyl)butan-1-amine

(3R)-N-methyl-3-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N-(trifluoromethyl)butan-1-amine (PubChem CID 135372992) has the molecular formula C22H22F9NO3 and a molecular weight of 519.40 g/mol. Its IUPAC name is (3R)-N-methyl-3-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N-(trifluoromethyl)butan-1-amine.

Molecular Properties

• Compound Name: (3R)-N-methyl-3-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N-(trifluoromethyl)butan-1-amine
• PubChem CID: 135372992
• Molecular Formula: C22H22F9NO3
• Molecular Weight: 519.40 g/mol
• Exact Mass: 519.15
• IUPAC Name: (3R)-N-methyl-3-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N-(trifluoromethyl)butan-1-amine
• SMILES: CN(CC[C@H](COc1ccccc1CCc1cccc(OC(F)(F)F)c1)OC(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C22H22F9NO3/c1-32(20(23,24)25)12-11-18(35-22(29,30)31)14-33-19-8-3-2-6-16(19)10-9-15-5-4-7-17(13-15)34-21(26,27)28/h2-8,13,18H,9-12,14H2,1H3/t18-/m1/s1
• InChIKey: UWWNOLZRWCANQH-GOSISDBHSA-N
• XLogP: 6.50
• TPSA: 30.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.40
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-N-methyl-3-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N-(trifluoromethyl)butan-1-amine?

The IUPAC name of (3R)-N-methyl-3-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N-(trifluoromethyl)butan-1-amine (CID 135372992) is (3R)-N-methyl-3-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N-(trifluoromethyl)butan-1-amine.

What is the SMILES notation for (3R)-N-methyl-3-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N-(trifluoromethyl)butan-1-amine?

The canonical SMILES for (3R)-N-methyl-3-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N-(trifluoromethyl)butan-1-amine is CN(CC[C@H](COc1ccccc1CCc1cccc(OC(F)(F)F)c1)OC(F)(F)F)C(F)(F)F.

What is the InChIKey of (3R)-N-methyl-3-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N-(trifluoromethyl)butan-1-amine?

The InChIKey is UWWNOLZRWCANQH-GOSISDBHSA-N. The full InChI is InChI=1S/C22H22F9NO3/c1-32(20(23,24)25)12-11-18(35-22(29,30)31)14-33-19-8-3-2-6-16(19)10-9-15-5-4-7-17(13-15)34-21(26,27)28/h2-8,13,18H,9-12,14H2,1H3/t18-/m1/s1.

What are the key properties of (3R)-N-methyl-3-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N-(trifluoromethyl)butan-1-amine?

(3R)-N-methyl-3-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N-(trifluoromethyl)butan-1-amine has a molecular weight of 519.40 g/mol, XLogP of 6.50, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-methyl-3-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N-(trifluoromethyl)butan-1-amine is sourced from PubChem (CID 135372992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).