2-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-1,3-difluoro-6-(4-methylcyclohexen-1-yl)naphthalene

C31H19F9O — CID 138468125

About 2-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-1,3-difluoro-6-(4-methylcyclohexen-1-yl)naphthalene

2-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-1,3-difluoro-6-(4-methylcyclohexen-1-yl)naphthalene (PubChem CID 138468125) has the molecular formula C31H19F9O and a molecular weight of 578.47 g/mol. Its IUPAC name is 2-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-1,3-difluoro-6-(4-methylcyclohexen-1-yl)naphthalene.

Molecular Properties

• Compound Name: 2-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-1,3-difluoro-6-(4-methylcyclohexen-1-yl)naphthalene
• PubChem CID: 138468125
• Molecular Formula: C31H19F9O
• Molecular Weight: 578.47 g/mol
• Exact Mass: 578.13
• IUPAC Name: 2-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-1,3-difluoro-6-(4-methylcyclohexen-1-yl)naphthalene
• SMILES: CC1CC=C(c2ccc3c(F)c(C(F)(F)Oc4ccc5c(F)c(C#CC(F)(F)F)c(F)cc5c4)c(F)cc3c2)CC1
• InChI: InChI=1S/C31H19F9O/c1-16-2-4-17(5-3-16)18-6-8-23-19(12-18)15-26(33)27(29(23)35)31(39,40)41-21-7-9-22-20(13-21)14-25(32)24(28(22)34)10-11-30(36,37)38/h4,6-9,12-16H,2-3,5H2,1H3
• InChIKey: ARERBUITJQVNBC-UHFFFAOYSA-N
• XLogP: 9.79
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.47
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-1,3-difluoro-6-(4-methylcyclohexen-1-yl)naphthalene?

The IUPAC name of 2-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-1,3-difluoro-6-(4-methylcyclohexen-1-yl)naphthalene (CID 138468125) is 2-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-1,3-difluoro-6-(4-methylcyclohexen-1-yl)naphthalene.

What is the SMILES notation for 2-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-1,3-difluoro-6-(4-methylcyclohexen-1-yl)naphthalene?

The canonical SMILES for 2-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-1,3-difluoro-6-(4-methylcyclohexen-1-yl)naphthalene is CC1CC=C(c2ccc3c(F)c(C(F)(F)Oc4ccc5c(F)c(C#CC(F)(F)F)c(F)cc5c4)c(F)cc3c2)CC1.

What is the InChIKey of 2-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-1,3-difluoro-6-(4-methylcyclohexen-1-yl)naphthalene?

The InChIKey is ARERBUITJQVNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19F9O/c1-16-2-4-17(5-3-16)18-6-8-23-19(12-18)15-26(33)27(29(23)35)31(39,40)41-21-7-9-22-20(13-21)14-25(32)24(28(22)34)10-11-30(36,37)38/h4,6-9,12-16H,2-3,5H2,1H3.

What are the key properties of 2-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-1,3-difluoro-6-(4-methylcyclohexen-1-yl)naphthalene?

2-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-1,3-difluoro-6-(4-methylcyclohexen-1-yl)naphthalene has a molecular weight of 578.47 g/mol, XLogP of 9.79, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-1,3-difluoro-6-(4-methylcyclohexen-1-yl)naphthalene is sourced from PubChem (CID 138468125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).