1,3,8-trifluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylic acid

C26H31F3O2 — CID 141020470

About 1,3,8-trifluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylic acid

1,3,8-trifluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylic acid (PubChem CID 141020470) has the molecular formula C26H31F3O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 1,3,8-trifluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylic acid.

Molecular Properties

• Compound Name: 1,3,8-trifluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylic acid
• PubChem CID: 141020470
• Molecular Formula: C26H31F3O2
• Molecular Weight: 432.53 g/mol
• Exact Mass: 432.23
• IUPAC Name: 1,3,8-trifluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylic acid
• SMILES: CCCCCC1CCC2CC(c3cc(F)c4c(F)c(C(=O)O)c(F)cc4c3)CCC2C1
• InChI: InChI=1S/C26H31F3O2/c1-2-3-4-5-15-6-7-17-11-18(9-8-16(17)10-15)19-12-20-14-22(28)24(26(30)31)25(29)23(20)21(27)13-19/h12-18H,2-11H2,1H3,(H,30,31)
• InChIKey: RIMKGJZKZTUCSU-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.53
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3,8-trifluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylic acid?

The IUPAC name of 1,3,8-trifluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylic acid (CID 141020470) is 1,3,8-trifluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylic acid.

What is the SMILES notation for 1,3,8-trifluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylic acid?

The canonical SMILES for 1,3,8-trifluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylic acid is CCCCCC1CCC2CC(c3cc(F)c4c(F)c(C(=O)O)c(F)cc4c3)CCC2C1.

What is the InChIKey of 1,3,8-trifluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylic acid?

The InChIKey is RIMKGJZKZTUCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3O2/c1-2-3-4-5-15-6-7-17-11-18(9-8-16(17)10-15)19-12-20-14-22(28)24(26(30)31)25(29)23(20)21(27)13-19/h12-18H,2-11H2,1H3,(H,30,31).

What are the key properties of 1,3,8-trifluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylic acid?

1,3,8-trifluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylic acid has a molecular weight of 432.53 g/mol, XLogP of 7.84, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,8-trifluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylic acid is sourced from PubChem (CID 141020470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).