1-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]ethyl]phenyl]butan-1-ol

C26H31F3O2 — CID 88997587

About 1-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]ethyl]phenyl]butan-1-ol

1-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]ethyl]phenyl]butan-1-ol (PubChem CID 88997587) has the molecular formula C26H31F3O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 1-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]ethyl]phenyl]butan-1-ol.

Molecular Properties

• Compound Name: 1-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]ethyl]phenyl]butan-1-ol
• PubChem CID: 88997587
• Molecular Formula: C26H31F3O2
• Molecular Weight: 432.53 g/mol
• Exact Mass: 432.23
• IUPAC Name: 1-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]ethyl]phenyl]butan-1-ol
• SMILES: CCCC(O)c1ccc(CCC2CCC(c3ccc(C4CO4)c(F)c3)CC2)c(F)c1F
• InChI: InChI=1S/C26H31F3O2/c1-2-3-23(30)21-13-10-18(25(28)26(21)29)9-6-16-4-7-17(8-5-16)19-11-12-20(22(27)14-19)24-15-31-24/h10-14,16-17,23-24,30H,2-9,15H2,1H3
• InChIKey: JZEGEMCDXSBMKM-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 32.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.53
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]ethyl]phenyl]butan-1-ol?

The IUPAC name of 1-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]ethyl]phenyl]butan-1-ol (CID 88997587) is 1-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]ethyl]phenyl]butan-1-ol.

What is the SMILES notation for 1-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]ethyl]phenyl]butan-1-ol?

The canonical SMILES for 1-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]ethyl]phenyl]butan-1-ol is CCCC(O)c1ccc(CCC2CCC(c3ccc(C4CO4)c(F)c3)CC2)c(F)c1F.

What is the InChIKey of 1-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]ethyl]phenyl]butan-1-ol?

The InChIKey is JZEGEMCDXSBMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3O2/c1-2-3-23(30)21-13-10-18(25(28)26(21)29)9-6-16-4-7-17(8-5-16)19-11-12-20(22(27)14-19)24-15-31-24/h10-14,16-17,23-24,30H,2-9,15H2,1H3.

What are the key properties of 1-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]ethyl]phenyl]butan-1-ol?

1-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]ethyl]phenyl]butan-1-ol has a molecular weight of 432.53 g/mol, XLogP of 6.92, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]ethyl]phenyl]butan-1-ol is sourced from PubChem (CID 88997587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).