6-[1,3-difluoro-6-(4-prop-2-enylphenyl)naphthalen-2-yl]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene

C32H16F8 — CID 138459021

About 6-[1,3-difluoro-6-(4-prop-2-enylphenyl)naphthalen-2-yl]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene

6-[1,3-difluoro-6-(4-prop-2-enylphenyl)naphthalen-2-yl]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene (PubChem CID 138459021) has the molecular formula C32H16F8 and a molecular weight of 552.46 g/mol. Its IUPAC name is 6-[1,3-difluoro-6-(4-prop-2-enylphenyl)naphthalen-2-yl]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene.

Molecular Properties

• Compound Name: 6-[1,3-difluoro-6-(4-prop-2-enylphenyl)naphthalen-2-yl]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
• PubChem CID: 138459021
• Molecular Formula: C32H16F8
• Molecular Weight: 552.46 g/mol
• Exact Mass: 552.11
• IUPAC Name: 6-[1,3-difluoro-6-(4-prop-2-enylphenyl)naphthalen-2-yl]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
• SMILES: C=CCc1ccc(-c2ccc3c(F)c(-c4cc(F)c5c(F)c(C#CC(F)(F)F)c(F)cc5c4)c(F)cc3c2)cc1
• InChI: InChI=1S/C32H16F8/c1-2-3-17-4-6-18(7-5-17)19-8-9-23-20(12-19)14-26(34)28(30(23)36)22-13-21-15-25(33)24(10-11-32(38,39)40)31(37)29(21)27(35)16-22/h2,4-9,12-16H,1,3H2
• InChIKey: CTFXLVIOXCNJPX-UHFFFAOYSA-N
• XLogP: 9.66
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.46
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[1,3-difluoro-6-(4-prop-2-enylphenyl)naphthalen-2-yl]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?

The IUPAC name of 6-[1,3-difluoro-6-(4-prop-2-enylphenyl)naphthalen-2-yl]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene (CID 138459021) is 6-[1,3-difluoro-6-(4-prop-2-enylphenyl)naphthalen-2-yl]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene.

What is the SMILES notation for 6-[1,3-difluoro-6-(4-prop-2-enylphenyl)naphthalen-2-yl]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?

The canonical SMILES for 6-[1,3-difluoro-6-(4-prop-2-enylphenyl)naphthalen-2-yl]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene is C=CCc1ccc(-c2ccc3c(F)c(-c4cc(F)c5c(F)c(C#CC(F)(F)F)c(F)cc5c4)c(F)cc3c2)cc1.

What is the InChIKey of 6-[1,3-difluoro-6-(4-prop-2-enylphenyl)naphthalen-2-yl]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?

The InChIKey is CTFXLVIOXCNJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H16F8/c1-2-3-17-4-6-18(7-5-17)19-8-9-23-20(12-19)14-26(34)28(30(23)36)22-13-21-15-25(33)24(10-11-32(38,39)40)31(37)29(21)27(35)16-22/h2,4-9,12-16H,1,3H2.

What are the key properties of 6-[1,3-difluoro-6-(4-prop-2-enylphenyl)naphthalen-2-yl]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?

6-[1,3-difluoro-6-(4-prop-2-enylphenyl)naphthalen-2-yl]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene has a molecular weight of 552.46 g/mol, XLogP of 9.66, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1,3-difluoro-6-(4-prop-2-enylphenyl)naphthalen-2-yl]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene is sourced from PubChem (CID 138459021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).