(2S,3S)-4-benzyl-2-[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]butoxy]-3-phenylmorpholine

C31H33F6NO3 — CID 10531317

About (2S,3S)-4-benzyl-2-[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]butoxy]-3-phenylmorpholine

(2S,3S)-4-benzyl-2-[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]butoxy]-3-phenylmorpholine (PubChem CID 10531317) has the molecular formula C31H33F6NO3 and a molecular weight of 581.60 g/mol. Its IUPAC name is (2S,3S)-4-benzyl-2-[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]butoxy]-3-phenylmorpholine.

Molecular Properties

• Compound Name: (2S,3S)-4-benzyl-2-[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]butoxy]-3-phenylmorpholine
• PubChem CID: 10531317
• Molecular Formula: C31H33F6NO3
• Molecular Weight: 581.60 g/mol
• Exact Mass: 581.24
• IUPAC Name: (2S,3S)-4-benzyl-2-[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]butoxy]-3-phenylmorpholine
• SMILES: CC(OCCCCO[C@H]1OCCN(Cc2ccccc2)[C@H]1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C31H33F6NO3/c1-22(25-18-26(30(32,33)34)20-27(19-25)31(35,36)37)39-15-8-9-16-40-29-28(24-12-6-3-7-13-24)38(14-17-41-29)21-23-10-4-2-5-11-23/h2-7,10-13,18-20,22,28-29H,8-9,14-17,21H2,1H3/t22?,28-,29-/m0/s1
• InChIKey: XHOQGUZFTJBSSK-OEJBOCFZSA-N
• XLogP: 8.20
• TPSA: 30.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.60
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-4-benzyl-2-[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]butoxy]-3-phenylmorpholine?

The IUPAC name of (2S,3S)-4-benzyl-2-[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]butoxy]-3-phenylmorpholine (CID 10531317) is (2S,3S)-4-benzyl-2-[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]butoxy]-3-phenylmorpholine.

What is the SMILES notation for (2S,3S)-4-benzyl-2-[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]butoxy]-3-phenylmorpholine?

The canonical SMILES for (2S,3S)-4-benzyl-2-[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]butoxy]-3-phenylmorpholine is CC(OCCCCO[C@H]1OCCN(Cc2ccccc2)[C@H]1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of (2S,3S)-4-benzyl-2-[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]butoxy]-3-phenylmorpholine?

The InChIKey is XHOQGUZFTJBSSK-OEJBOCFZSA-N. The full InChI is InChI=1S/C31H33F6NO3/c1-22(25-18-26(30(32,33)34)20-27(19-25)31(35,36)37)39-15-8-9-16-40-29-28(24-12-6-3-7-13-24)38(14-17-41-29)21-23-10-4-2-5-11-23/h2-7,10-13,18-20,22,28-29H,8-9,14-17,21H2,1H3/t22?,28-,29-/m0/s1.

What are the key properties of (2S,3S)-4-benzyl-2-[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]butoxy]-3-phenylmorpholine?

(2S,3S)-4-benzyl-2-[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]butoxy]-3-phenylmorpholine has a molecular weight of 581.60 g/mol, XLogP of 8.20, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-4-benzyl-2-[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]butoxy]-3-phenylmorpholine is sourced from PubChem (CID 10531317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).