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

C24H27F3O2 — CID 88589798

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

1-[2,3-difluoro-4-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]phenyl]butan-1-ol (PubChem CID 88589798) has the molecular formula C24H27F3O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 1-[2,3-difluoro-4-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]phenyl]butan-1-ol.

Molecular Properties

• Compound Name: 1-[2,3-difluoro-4-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]phenyl]butan-1-ol
• PubChem CID: 88589798
• Molecular Formula: C24H27F3O2
• Molecular Weight: 404.47 g/mol
• Exact Mass: 404.20
• IUPAC Name: 1-[2,3-difluoro-4-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]phenyl]butan-1-ol
• SMILES: CCCC(O)c1ccc(C2CCC(c3ccc(C4CO4)c(F)c3)CC2)c(F)c1F
• InChI: InChI=1S/C24H27F3O2/c1-2-3-21(28)19-11-10-17(23(26)24(19)27)15-6-4-14(5-7-15)16-8-9-18(20(25)12-16)22-13-29-22/h8-12,14-15,21-22,28H,2-7,13H2,1H3
• InChIKey: VCDYPWFYJAIUSY-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 32.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.47
LogP ≤ 5	6.45
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-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]phenyl]butan-1-ol?

The IUPAC name of 1-[2,3-difluoro-4-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]phenyl]butan-1-ol (CID 88589798) is 1-[2,3-difluoro-4-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]phenyl]butan-1-ol.

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

The canonical SMILES for 1-[2,3-difluoro-4-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]phenyl]butan-1-ol is CCCC(O)c1ccc(C2CCC(c3ccc(C4CO4)c(F)c3)CC2)c(F)c1F.

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

The InChIKey is VCDYPWFYJAIUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3O2/c1-2-3-21(28)19-11-10-17(23(26)24(19)27)15-6-4-14(5-7-15)16-8-9-18(20(25)12-16)22-13-29-22/h8-12,14-15,21-22,28H,2-7,13H2,1H3.

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

1-[2,3-difluoro-4-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]phenyl]butan-1-ol has a molecular weight of 404.47 g/mol, XLogP of 6.45, 6 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-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]phenyl]butan-1-ol is sourced from PubChem (CID 88589798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).