2-(4-chloro-3,5-difluorophenyl)-6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C22H31ClF2O — CID 139864882

About 2-(4-chloro-3,5-difluorophenyl)-6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-(4-chloro-3,5-difluorophenyl)-6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139864882) has the molecular formula C22H31ClF2O and a molecular weight of 384.94 g/mol. Its IUPAC name is 2-(4-chloro-3,5-difluorophenyl)-6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-(4-chloro-3,5-difluorophenyl)-6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139864882
• Molecular Formula: C22H31ClF2O
• Molecular Weight: 384.94 g/mol
• Exact Mass: 384.20
• IUPAC Name: 2-(4-chloro-3,5-difluorophenyl)-6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: CCCCCCOC1CCC2CC(c3cc(F)c(Cl)c(F)c3)CCC2C1
• InChI: InChI=1S/C22H31ClF2O/c1-2-3-4-5-10-26-19-9-8-15-11-16(6-7-17(15)12-19)18-13-20(24)22(23)21(25)14-18/h13-17,19H,2-12H2,1H3
• InChIKey: VZUWAZJMVORCAG-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.94
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-difluorophenyl)-6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of 2-(4-chloro-3,5-difluorophenyl)-6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139864882) is 2-(4-chloro-3,5-difluorophenyl)-6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

What is the SMILES notation for 2-(4-chloro-3,5-difluorophenyl)-6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The canonical SMILES for 2-(4-chloro-3,5-difluorophenyl)-6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCCCCOC1CCC2CC(c3cc(F)c(Cl)c(F)c3)CCC2C1.

What is the InChIKey of 2-(4-chloro-3,5-difluorophenyl)-6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The InChIKey is VZUWAZJMVORCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClF2O/c1-2-3-4-5-10-26-19-9-8-15-11-16(6-7-17(15)12-19)18-13-20(24)22(23)21(25)14-18/h13-17,19H,2-12H2,1H3.

What are the key properties of 2-(4-chloro-3,5-difluorophenyl)-6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

2-(4-chloro-3,5-difluorophenyl)-6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 384.94 g/mol, XLogP of 7.27, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-3,5-difluorophenyl)-6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139864882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).