2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(5-fluorohepta-2,4,6-trien-2-yl)morpholine

C21H22F7NO2 — CID 123275180

About 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(5-fluorohepta-2,4,6-trien-2-yl)morpholine

2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(5-fluorohepta-2,4,6-trien-2-yl)morpholine (PubChem CID 123275180) has the molecular formula C21H22F7NO2 and a molecular weight of 453.40 g/mol. Its IUPAC name is 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(5-fluorohepta-2,4,6-trien-2-yl)morpholine.

Molecular Properties

• Compound Name: 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(5-fluorohepta-2,4,6-trien-2-yl)morpholine
• PubChem CID: 123275180
• Molecular Formula: C21H22F7NO2
• Molecular Weight: 453.40 g/mol
• Exact Mass: 453.15
• IUPAC Name: 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(5-fluorohepta-2,4,6-trien-2-yl)morpholine
• SMILES: C=CC(F)=CC=C(C)C1NCCOC1OC(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C21H22F7NO2/c1-4-17(22)6-5-12(2)18-19(30-8-7-29-18)31-13(3)14-9-15(20(23,24)25)11-16(10-14)21(26,27)28/h4-6,9-11,13,18-19,29H,1,7-8H2,2-3H3
• InChIKey: BZLJIJCVDMYJKE-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 30.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.40
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(5-fluorohepta-2,4,6-trien-2-yl)morpholine?

The IUPAC name of 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(5-fluorohepta-2,4,6-trien-2-yl)morpholine (CID 123275180) is 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(5-fluorohepta-2,4,6-trien-2-yl)morpholine.

What is the SMILES notation for 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(5-fluorohepta-2,4,6-trien-2-yl)morpholine?

The canonical SMILES for 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(5-fluorohepta-2,4,6-trien-2-yl)morpholine is C=CC(F)=CC=C(C)C1NCCOC1OC(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(5-fluorohepta-2,4,6-trien-2-yl)morpholine?

The InChIKey is BZLJIJCVDMYJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F7NO2/c1-4-17(22)6-5-12(2)18-19(30-8-7-29-18)31-13(3)14-9-15(20(23,24)25)11-16(10-14)21(26,27)28/h4-6,9-11,13,18-19,29H,1,7-8H2,2-3H3.

What are the key properties of 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(5-fluorohepta-2,4,6-trien-2-yl)morpholine?

2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(5-fluorohepta-2,4,6-trien-2-yl)morpholine has a molecular weight of 453.40 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(5-fluorohepta-2,4,6-trien-2-yl)morpholine is sourced from PubChem (CID 123275180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).