2-[4-[2-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethyl]-3,5-difluorophenyl]-5-methyloxane

C27H21F7O — CID 138468518

About 2-[4-[2-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethyl]-3,5-difluorophenyl]-5-methyloxane

2-[4-[2-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethyl]-3,5-difluorophenyl]-5-methyloxane (PubChem CID 138468518) has the molecular formula C27H21F7O and a molecular weight of 494.45 g/mol. Its IUPAC name is 2-[4-[2-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethyl]-3,5-difluorophenyl]-5-methyloxane.

Molecular Properties

• Compound Name: 2-[4-[2-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethyl]-3,5-difluorophenyl]-5-methyloxane
• PubChem CID: 138468518
• Molecular Formula: C27H21F7O
• Molecular Weight: 494.45 g/mol
• Exact Mass: 494.15
• IUPAC Name: 2-[4-[2-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethyl]-3,5-difluorophenyl]-5-methyloxane
• SMILES: CC1CCC(c2cc(F)c(CCc3ccc4c(F)c(C#CC(F)(F)F)c(F)cc4c3)c(F)c2)OC1
• InChI: InChI=1S/C27H21F7O/c1-15-2-7-25(35-14-15)18-12-22(28)20(23(29)13-18)6-4-16-3-5-19-17(10-16)11-24(30)21(26(19)31)8-9-27(32,33)34/h3,5,10-13,15,25H,2,4,6-7,14H2,1H3
• InChIKey: RWZJIUMLVBLQFW-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.45
LogP ≤ 5	7.58
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-[4-[2-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethyl]-3,5-difluorophenyl]-5-methyloxane?

The IUPAC name of 2-[4-[2-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethyl]-3,5-difluorophenyl]-5-methyloxane (CID 138468518) is 2-[4-[2-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethyl]-3,5-difluorophenyl]-5-methyloxane.

What is the SMILES notation for 2-[4-[2-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethyl]-3,5-difluorophenyl]-5-methyloxane?

The canonical SMILES for 2-[4-[2-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethyl]-3,5-difluorophenyl]-5-methyloxane is CC1CCC(c2cc(F)c(CCc3ccc4c(F)c(C#CC(F)(F)F)c(F)cc4c3)c(F)c2)OC1.

What is the InChIKey of 2-[4-[2-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethyl]-3,5-difluorophenyl]-5-methyloxane?

The InChIKey is RWZJIUMLVBLQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F7O/c1-15-2-7-25(35-14-15)18-12-22(28)20(23(29)13-18)6-4-16-3-5-19-17(10-16)11-24(30)21(26(19)31)8-9-27(32,33)34/h3,5,10-13,15,25H,2,4,6-7,14H2,1H3.

What are the key properties of 2-[4-[2-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethyl]-3,5-difluorophenyl]-5-methyloxane?

2-[4-[2-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethyl]-3,5-difluorophenyl]-5-methyloxane has a molecular weight of 494.45 g/mol, XLogP of 7.58, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethyl]-3,5-difluorophenyl]-5-methyloxane is sourced from PubChem (CID 138468518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).