5-[(6R)-6-fluoroheptoxy]-2-[4-[6-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propoxy]hexyl]phenyl]pyrimidine

C30H34F14N2O3 — CID 54107611

About 5-[(6R)-6-fluoroheptoxy]-2-[4-[6-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propoxy]hexyl]phenyl]pyrimidine

5-[(6R)-6-fluoroheptoxy]-2-[4-[6-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propoxy]hexyl]phenyl]pyrimidine (PubChem CID 54107611) has the molecular formula C30H34F14N2O3 and a molecular weight of 736.59 g/mol. Its IUPAC name is 5-[(6R)-6-fluoroheptoxy]-2-[4-[6-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propoxy]hexyl]phenyl]pyrimidine.

Molecular Properties

• Compound Name: 5-[(6R)-6-fluoroheptoxy]-2-[4-[6-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propoxy]hexyl]phenyl]pyrimidine
• PubChem CID: 54107611
• Molecular Formula: C30H34F14N2O3
• Molecular Weight: 736.59 g/mol
• Exact Mass: 736.23
• IUPAC Name: 5-[(6R)-6-fluoroheptoxy]-2-[4-[6-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propoxy]hexyl]phenyl]pyrimidine
• SMILES: C[C@@H](F)CCCCCOc1cnc(-c2ccc(CCCCCCOCC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)nc1
• InChI: InChI=1S/C30H34F14N2O3/c1-20(31)9-5-4-8-16-48-23-17-45-24(46-18-23)22-13-11-21(12-14-22)10-6-2-3-7-15-47-19-25(32,33)29(41,42)49-30(43,44)27(36,37)26(34,35)28(38,39)40/h11-14,17-18,20H,2-10,15-16,19H2,1H3/t20-/m1/s1
• InChIKey: NEWALRVHANYASA-HXUWFJFHSA-N
• XLogP: 10.23
• TPSA: 53.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 22
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.59
LogP ≤ 5	10.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(6R)-6-fluoroheptoxy]-2-[4-[6-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propoxy]hexyl]phenyl]pyrimidine?

The IUPAC name of 5-[(6R)-6-fluoroheptoxy]-2-[4-[6-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propoxy]hexyl]phenyl]pyrimidine (CID 54107611) is 5-[(6R)-6-fluoroheptoxy]-2-[4-[6-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propoxy]hexyl]phenyl]pyrimidine.

What is the SMILES notation for 5-[(6R)-6-fluoroheptoxy]-2-[4-[6-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propoxy]hexyl]phenyl]pyrimidine?

The canonical SMILES for 5-[(6R)-6-fluoroheptoxy]-2-[4-[6-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propoxy]hexyl]phenyl]pyrimidine is C[C@@H](F)CCCCCOc1cnc(-c2ccc(CCCCCCOCC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)nc1.

What is the InChIKey of 5-[(6R)-6-fluoroheptoxy]-2-[4-[6-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propoxy]hexyl]phenyl]pyrimidine?

The InChIKey is NEWALRVHANYASA-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H34F14N2O3/c1-20(31)9-5-4-8-16-48-23-17-45-24(46-18-23)22-13-11-21(12-14-22)10-6-2-3-7-15-47-19-25(32,33)29(41,42)49-30(43,44)27(36,37)26(34,35)28(38,39)40/h11-14,17-18,20H,2-10,15-16,19H2,1H3/t20-/m1/s1.

What are the key properties of 5-[(6R)-6-fluoroheptoxy]-2-[4-[6-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propoxy]hexyl]phenyl]pyrimidine?

5-[(6R)-6-fluoroheptoxy]-2-[4-[6-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propoxy]hexyl]phenyl]pyrimidine has a molecular weight of 736.59 g/mol, XLogP of 10.23, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(6R)-6-fluoroheptoxy]-2-[4-[6-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propoxy]hexyl]phenyl]pyrimidine is sourced from PubChem (CID 54107611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).