6-[[2,6-difluoro-4-[(4-methylcyclohexyl)methoxy]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene

C28H21F9O2 — CID 138468367

About 6-[[2,6-difluoro-4-[(4-methylcyclohexyl)methoxy]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene

6-[[2,6-difluoro-4-[(4-methylcyclohexyl)methoxy]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene (PubChem CID 138468367) has the molecular formula C28H21F9O2 and a molecular weight of 560.46 g/mol. Its IUPAC name is 6-[[2,6-difluoro-4-[(4-methylcyclohexyl)methoxy]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene.

Molecular Properties

• Compound Name: 6-[[2,6-difluoro-4-[(4-methylcyclohexyl)methoxy]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
• PubChem CID: 138468367
• Molecular Formula: C28H21F9O2
• Molecular Weight: 560.46 g/mol
• Exact Mass: 560.14
• IUPAC Name: 6-[[2,6-difluoro-4-[(4-methylcyclohexyl)methoxy]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
• SMILES: CC1CCC(COc2cc(F)c(C(F)(F)Oc3ccc4c(F)c(C#CC(F)(F)F)c(F)cc4c3)c(F)c2)CC1
• InChI: InChI=1S/C28H21F9O2/c1-15-2-4-16(5-3-15)14-38-19-12-23(30)25(24(31)13-19)28(36,37)39-18-6-7-20-17(10-18)11-22(29)21(26(20)32)8-9-27(33,34)35/h6-7,10-13,15-16H,2-5,14H2,1H3
• InChIKey: IENFROAOYQPWCQ-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.46
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[2,6-difluoro-4-[(4-methylcyclohexyl)methoxy]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?

The IUPAC name of 6-[[2,6-difluoro-4-[(4-methylcyclohexyl)methoxy]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene (CID 138468367) is 6-[[2,6-difluoro-4-[(4-methylcyclohexyl)methoxy]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene.

What is the SMILES notation for 6-[[2,6-difluoro-4-[(4-methylcyclohexyl)methoxy]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?

The canonical SMILES for 6-[[2,6-difluoro-4-[(4-methylcyclohexyl)methoxy]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene is CC1CCC(COc2cc(F)c(C(F)(F)Oc3ccc4c(F)c(C#CC(F)(F)F)c(F)cc4c3)c(F)c2)CC1.

What is the InChIKey of 6-[[2,6-difluoro-4-[(4-methylcyclohexyl)methoxy]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?

The InChIKey is IENFROAOYQPWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F9O2/c1-15-2-4-16(5-3-15)14-38-19-12-23(30)25(24(31)13-19)28(36,37)39-18-6-7-20-17(10-18)11-22(29)21(26(20)32)8-9-27(33,34)35/h6-7,10-13,15-16H,2-5,14H2,1H3.

What are the key properties of 6-[[2,6-difluoro-4-[(4-methylcyclohexyl)methoxy]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?

6-[[2,6-difluoro-4-[(4-methylcyclohexyl)methoxy]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene has a molecular weight of 560.46 g/mol, XLogP of 8.64, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2,6-difluoro-4-[(4-methylcyclohexyl)methoxy]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene is sourced from PubChem (CID 138468367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).