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

C25H29F3O3 — CID 88977703

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

1-[2,3-difluoro-4-[[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]methoxy]phenyl]butan-1-ol (PubChem CID 88977703) has the molecular formula C25H29F3O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is 1-[2,3-difluoro-4-[[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]methoxy]phenyl]butan-1-ol.

Molecular Properties

• Compound Name: 1-[2,3-difluoro-4-[[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]methoxy]phenyl]butan-1-ol
• PubChem CID: 88977703
• Molecular Formula: C25H29F3O3
• Molecular Weight: 434.50 g/mol
• Exact Mass: 434.21
• IUPAC Name: 1-[2,3-difluoro-4-[[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]methoxy]phenyl]butan-1-ol
• SMILES: CCCC(O)c1ccc(OCC2CCC(c3ccc(C4CO4)c(F)c3)CC2)c(F)c1F
• InChI: InChI=1S/C25H29F3O3/c1-2-3-21(29)19-10-11-22(25(28)24(19)27)30-13-15-4-6-16(7-5-15)17-8-9-18(20(26)12-17)23-14-31-23/h8-12,15-16,21,23,29H,2-7,13-14H2,1H3
• InChIKey: AVKRFTBCCFPBOE-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 41.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.50
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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]methoxy]phenyl]butan-1-ol?

The IUPAC name of 1-[2,3-difluoro-4-[[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]methoxy]phenyl]butan-1-ol (CID 88977703) is 1-[2,3-difluoro-4-[[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]methoxy]phenyl]butan-1-ol.

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

The canonical SMILES for 1-[2,3-difluoro-4-[[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]methoxy]phenyl]butan-1-ol is CCCC(O)c1ccc(OCC2CCC(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]methoxy]phenyl]butan-1-ol?

The InChIKey is AVKRFTBCCFPBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3O3/c1-2-3-21(29)19-10-11-22(25(28)24(19)27)30-13-15-4-6-16(7-5-15)17-8-9-18(20(26)12-17)23-14-31-23/h8-12,15-16,21,23,29H,2-7,13-14H2,1H3.

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

1-[2,3-difluoro-4-[[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]methoxy]phenyl]butan-1-ol has a molecular weight of 434.50 g/mol, XLogP of 6.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 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]methoxy]phenyl]butan-1-ol is sourced from PubChem (CID 88977703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).