(1R)-1-(3,5-dimethylphenyl)-N-[1-[2-(3-methoxybut-3-enyl)-5-[(2,3,6-trifluorophenyl)methoxy]phenyl]ethenyl]-3-methylbutan-1-amine

C33H38F3NO2 — CID 142213867

About (1R)-1-(3,5-dimethylphenyl)-N-[1-[2-(3-methoxybut-3-enyl)-5-[(2,3,6-trifluorophenyl)methoxy]phenyl]ethenyl]-3-methylbutan-1-amine

(1R)-1-(3,5-dimethylphenyl)-N-[1-[2-(3-methoxybut-3-enyl)-5-[(2,3,6-trifluorophenyl)methoxy]phenyl]ethenyl]-3-methylbutan-1-amine (PubChem CID 142213867) has the molecular formula C33H38F3NO2 and a molecular weight of 537.67 g/mol. Its IUPAC name is (1R)-1-(3,5-dimethylphenyl)-N-[1-[2-(3-methoxybut-3-enyl)-5-[(2,3,6-trifluorophenyl)methoxy]phenyl]ethenyl]-3-methylbutan-1-amine.

Molecular Properties

• Compound Name: (1R)-1-(3,5-dimethylphenyl)-N-[1-[2-(3-methoxybut-3-enyl)-5-[(2,3,6-trifluorophenyl)methoxy]phenyl]ethenyl]-3-methylbutan-1-amine
• PubChem CID: 142213867
• Molecular Formula: C33H38F3NO2
• Molecular Weight: 537.67 g/mol
• Exact Mass: 537.29
• IUPAC Name: (1R)-1-(3,5-dimethylphenyl)-N-[1-[2-(3-methoxybut-3-enyl)-5-[(2,3,6-trifluorophenyl)methoxy]phenyl]ethenyl]-3-methylbutan-1-amine
• SMILES: C=C(CCc1ccc(OCc2c(F)ccc(F)c2F)cc1C(=C)N[C@H](CC(C)C)c1cc(C)cc(C)c1)OC
• InChI: InChI=1S/C33H38F3NO2/c1-20(2)14-32(26-16-21(3)15-22(4)17-26)37-24(6)28-18-27(11-10-25(28)9-8-23(5)38-7)39-19-29-30(34)12-13-31(35)33(29)36/h10-13,15-18,20,32,37H,5-6,8-9,14,19H2,1-4,7H3/t32-/m1/s1
• InChIKey: CRIUJUHKYXRSIN-JGCGQSQUSA-N
• XLogP: 8.74
• TPSA: 30.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.67
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3,5-dimethylphenyl)-N-[1-[2-(3-methoxybut-3-enyl)-5-[(2,3,6-trifluorophenyl)methoxy]phenyl]ethenyl]-3-methylbutan-1-amine?

The IUPAC name of (1R)-1-(3,5-dimethylphenyl)-N-[1-[2-(3-methoxybut-3-enyl)-5-[(2,3,6-trifluorophenyl)methoxy]phenyl]ethenyl]-3-methylbutan-1-amine (CID 142213867) is (1R)-1-(3,5-dimethylphenyl)-N-[1-[2-(3-methoxybut-3-enyl)-5-[(2,3,6-trifluorophenyl)methoxy]phenyl]ethenyl]-3-methylbutan-1-amine.

What is the SMILES notation for (1R)-1-(3,5-dimethylphenyl)-N-[1-[2-(3-methoxybut-3-enyl)-5-[(2,3,6-trifluorophenyl)methoxy]phenyl]ethenyl]-3-methylbutan-1-amine?

The canonical SMILES for (1R)-1-(3,5-dimethylphenyl)-N-[1-[2-(3-methoxybut-3-enyl)-5-[(2,3,6-trifluorophenyl)methoxy]phenyl]ethenyl]-3-methylbutan-1-amine is C=C(CCc1ccc(OCc2c(F)ccc(F)c2F)cc1C(=C)N[C@H](CC(C)C)c1cc(C)cc(C)c1)OC.

What is the InChIKey of (1R)-1-(3,5-dimethylphenyl)-N-[1-[2-(3-methoxybut-3-enyl)-5-[(2,3,6-trifluorophenyl)methoxy]phenyl]ethenyl]-3-methylbutan-1-amine?

The InChIKey is CRIUJUHKYXRSIN-JGCGQSQUSA-N. The full InChI is InChI=1S/C33H38F3NO2/c1-20(2)14-32(26-16-21(3)15-22(4)17-26)37-24(6)28-18-27(11-10-25(28)9-8-23(5)38-7)39-19-29-30(34)12-13-31(35)33(29)36/h10-13,15-18,20,32,37H,5-6,8-9,14,19H2,1-4,7H3/t32-/m1/s1.

What are the key properties of (1R)-1-(3,5-dimethylphenyl)-N-[1-[2-(3-methoxybut-3-enyl)-5-[(2,3,6-trifluorophenyl)methoxy]phenyl]ethenyl]-3-methylbutan-1-amine?

(1R)-1-(3,5-dimethylphenyl)-N-[1-[2-(3-methoxybut-3-enyl)-5-[(2,3,6-trifluorophenyl)methoxy]phenyl]ethenyl]-3-methylbutan-1-amine has a molecular weight of 537.67 g/mol, XLogP of 8.74, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-(3,5-dimethylphenyl)-N-[1-[2-(3-methoxybut-3-enyl)-5-[(2,3,6-trifluorophenyl)methoxy]phenyl]ethenyl]-3-methylbutan-1-amine is sourced from PubChem (CID 142213867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).