2-chloro-1,3-difluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene

C26H33ClF2 — CID 22384149

About 2-chloro-1,3-difluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene

2-chloro-1,3-difluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene (PubChem CID 22384149) has the molecular formula C26H33ClF2 and a molecular weight of 419.00 g/mol. Its IUPAC name is 2-chloro-1,3-difluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene.

Molecular Properties

• Compound Name: 2-chloro-1,3-difluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
• PubChem CID: 22384149
• Molecular Formula: C26H33ClF2
• Molecular Weight: 419.00 g/mol
• Exact Mass: 418.22
• IUPAC Name: 2-chloro-1,3-difluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
• SMILES: CCCCCCC1CCC2CC(c3ccc4c(F)c(Cl)c(F)cc4c3)CCC2C1
• InChI: InChI=1S/C26H33ClF2/c1-2-3-4-5-6-17-7-8-19-14-20(10-9-18(19)13-17)21-11-12-23-22(15-21)16-24(28)25(27)26(23)29/h11-12,15-20H,2-10,13-14H2,1H3
• InChIKey: IRUBBPGLCRULGV-UHFFFAOYSA-N
• XLogP: 9.04
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.00
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

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-chloro-1,3-difluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene?

The IUPAC name of 2-chloro-1,3-difluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene (CID 22384149) is 2-chloro-1,3-difluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene.

What is the SMILES notation for 2-chloro-1,3-difluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene?

The canonical SMILES for 2-chloro-1,3-difluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene is CCCCCCC1CCC2CC(c3ccc4c(F)c(Cl)c(F)cc4c3)CCC2C1.

What is the InChIKey of 2-chloro-1,3-difluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene?

The InChIKey is IRUBBPGLCRULGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClF2/c1-2-3-4-5-6-17-7-8-19-14-20(10-9-18(19)13-17)21-11-12-23-22(15-21)16-24(28)25(27)26(23)29/h11-12,15-20H,2-10,13-14H2,1H3.

What are the key properties of 2-chloro-1,3-difluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene?

2-chloro-1,3-difluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene has a molecular weight of 419.00 g/mol, XLogP of 9.04, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-1,3-difluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene is sourced from PubChem (CID 22384149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).