3-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]-2,6-difluoropyridine;2,6-difluoro-3-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]pyridine

C45H56F4N2 — CID 67924052

About 3-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]-2,6-difluoropyridine;2,6-difluoro-3-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]pyridine

3-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]-2,6-difluoropyridine;2,6-difluoro-3-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]pyridine (PubChem CID 67924052) has the molecular formula C45H56F4N2 and a molecular weight of 700.95 g/mol. Its IUPAC name is 3-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]-2,6-difluoropyridine;2,6-difluoro-3-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]pyridine.

Molecular Properties

• Compound Name: 3-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]-2,6-difluoropyridine;2,6-difluoro-3-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]pyridine
• PubChem CID: 67924052
• Molecular Formula: C45H56F4N2
• Molecular Weight: 700.95 g/mol
• Exact Mass: 700.44
• IUPAC Name: 3-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]-2,6-difluoropyridine;2,6-difluoro-3-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]pyridine
• SMILES: CCCC1CCC(CCc2ccc(-c3ccc(F)nc3F)cc2)CC1.CCCCC1CCC(CCc2ccc(-c3ccc(F)nc3F)cc2)CC1
• InChI: InChI=1S/C23H29F2N.C22H27F2N/c1-2-3-4-17-5-7-18(8-6-17)9-10-19-11-13-20(14-12-19)21-15-16-22(24)26-23(21)25;1-2-3-16-4-6-17(7-5-16)8-9-18-10-12-19(13-11-18)20-14-15-21(23)25-22(20)24/h11-18H,2-10H2,1H3;10-17H,2-9H2,1H3
• InChIKey: MOMYQPOMYZLGCS-UHFFFAOYSA-N
• XLogP: 13.52
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.95
LogP ≤ 5	13.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]-2,6-difluoropyridine;2,6-difluoro-3-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]pyridine?

The IUPAC name of 3-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]-2,6-difluoropyridine;2,6-difluoro-3-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]pyridine (CID 67924052) is 3-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]-2,6-difluoropyridine;2,6-difluoro-3-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]pyridine.

What is the SMILES notation for 3-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]-2,6-difluoropyridine;2,6-difluoro-3-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]pyridine?

The canonical SMILES for 3-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]-2,6-difluoropyridine;2,6-difluoro-3-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]pyridine is CCCC1CCC(CCc2ccc(-c3ccc(F)nc3F)cc2)CC1.CCCCC1CCC(CCc2ccc(-c3ccc(F)nc3F)cc2)CC1.

What is the InChIKey of 3-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]-2,6-difluoropyridine;2,6-difluoro-3-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]pyridine?

The InChIKey is MOMYQPOMYZLGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N.C22H27F2N/c1-2-3-4-17-5-7-18(8-6-17)9-10-19-11-13-20(14-12-19)21-15-16-22(24)26-23(21)25;1-2-3-16-4-6-17(7-5-16)8-9-18-10-12-19(13-11-18)20-14-15-21(23)25-22(20)24/h11-18H,2-10H2,1H3;10-17H,2-9H2,1H3.

What are the key properties of 3-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]-2,6-difluoropyridine;2,6-difluoro-3-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]pyridine?

3-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]-2,6-difluoropyridine;2,6-difluoro-3-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]pyridine has a molecular weight of 700.95 g/mol, XLogP of 13.52, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]-2,6-difluoropyridine;2,6-difluoro-3-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]pyridine is sourced from PubChem (CID 67924052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).