6-butyl-1-fluoro-2-[5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]naphthalene

C25H23F5O — CID 139849545

About 6-butyl-1-fluoro-2-[5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]naphthalene

6-butyl-1-fluoro-2-[5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]naphthalene (PubChem CID 139849545) has the molecular formula C25H23F5O and a molecular weight of 434.45 g/mol. Its IUPAC name is 6-butyl-1-fluoro-2-[5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]naphthalene.

Molecular Properties

• Compound Name: 6-butyl-1-fluoro-2-[5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]naphthalene
• PubChem CID: 139849545
• Molecular Formula: C25H23F5O
• Molecular Weight: 434.45 g/mol
• Exact Mass: 434.17
• IUPAC Name: 6-butyl-1-fluoro-2-[5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]naphthalene
• SMILES: CCCCc1ccc2c(F)c(C3CCc4c(ccc(OC(F)(F)F)c4F)C3)ccc2c1
• InChI: InChI=1S/C25H23F5O/c1-2-3-4-15-5-9-19-16(13-15)6-10-20(23(19)26)17-7-11-21-18(14-17)8-12-22(24(21)27)31-25(28,29)30/h5-6,8-10,12-13,17H,2-4,7,11,14H2,1H3
• InChIKey: VGRRSZMDVIGFJQ-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.45
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 6-butyl-1-fluoro-2-[5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]naphthalene?

The IUPAC name of 6-butyl-1-fluoro-2-[5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]naphthalene (CID 139849545) is 6-butyl-1-fluoro-2-[5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]naphthalene.

What is the SMILES notation for 6-butyl-1-fluoro-2-[5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]naphthalene?

The canonical SMILES for 6-butyl-1-fluoro-2-[5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]naphthalene is CCCCc1ccc2c(F)c(C3CCc4c(ccc(OC(F)(F)F)c4F)C3)ccc2c1.

What is the InChIKey of 6-butyl-1-fluoro-2-[5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]naphthalene?

The InChIKey is VGRRSZMDVIGFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F5O/c1-2-3-4-15-5-9-19-16(13-15)6-10-20(23(19)26)17-7-11-21-18(14-17)8-12-22(24(21)27)31-25(28,29)30/h5-6,8-10,12-13,17H,2-4,7,11,14H2,1H3.

What are the key properties of 6-butyl-1-fluoro-2-[5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]naphthalene?

6-butyl-1-fluoro-2-[5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]naphthalene has a molecular weight of 434.45 g/mol, XLogP of 7.63, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-butyl-1-fluoro-2-[5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]naphthalene is sourced from PubChem (CID 139849545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).