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

C22H22F9NO3 — CID 135372687

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

(4R)-4-methoxy-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N,N-bis(trifluoromethyl)butan-1-amine (PubChem CID 135372687) has the molecular formula C22H22F9NO3 and a molecular weight of 519.40 g/mol. Its IUPAC name is (4R)-4-methoxy-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N,N-bis(trifluoromethyl)butan-1-amine.

Molecular Properties

• Compound Name: (4R)-4-methoxy-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N,N-bis(trifluoromethyl)butan-1-amine
• PubChem CID: 135372687
• Molecular Formula: C22H22F9NO3
• Molecular Weight: 519.40 g/mol
• Exact Mass: 519.15
• IUPAC Name: (4R)-4-methoxy-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N,N-bis(trifluoromethyl)butan-1-amine
• SMILES: CO[C@@H](CCCN(C(F)(F)F)C(F)(F)F)Oc1ccccc1CCc1cccc(OC(F)(F)F)c1
• InChI: InChI=1S/C22H22F9NO3/c1-33-19(10-5-13-32(20(23,24)25)21(26,27)28)34-18-9-3-2-7-16(18)12-11-15-6-4-8-17(14-15)35-22(29,30)31/h2-4,6-9,14,19H,5,10-13H2,1H3/t19-/m1/s1
• InChIKey: CVRXCNOWGMAFME-LJQANCHMSA-N
• XLogP: 6.84
• 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	6.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4R)-4-methoxy-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N,N-bis(trifluoromethyl)butan-1-amine (CID 135372687) is (4R)-4-methoxy-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N,N-bis(trifluoromethyl)butan-1-amine.

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

The canonical SMILES for (4R)-4-methoxy-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N,N-bis(trifluoromethyl)butan-1-amine is CO[C@@H](CCCN(C(F)(F)F)C(F)(F)F)Oc1ccccc1CCc1cccc(OC(F)(F)F)c1.

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

The InChIKey is CVRXCNOWGMAFME-LJQANCHMSA-N. The full InChI is InChI=1S/C22H22F9NO3/c1-33-19(10-5-13-32(20(23,24)25)21(26,27)28)34-18-9-3-2-7-16(18)12-11-15-6-4-8-17(14-15)35-22(29,30)31/h2-4,6-9,14,19H,5,10-13H2,1H3/t19-/m1/s1.

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

(4R)-4-methoxy-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N,N-bis(trifluoromethyl)butan-1-amine has a molecular weight of 519.40 g/mol, XLogP of 6.84, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-methoxy-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N,N-bis(trifluoromethyl)butan-1-amine is sourced from PubChem (CID 135372687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).