5-[(1R)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophene-2-carboxylic acid

C27H29F3O3S — CID 68597435

About 5-[(1R)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophene-2-carboxylic acid

5-[(1R)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophene-2-carboxylic acid (PubChem CID 68597435) has the molecular formula C27H29F3O3S and a molecular weight of 490.59 g/mol. Its IUPAC name is 5-[(1R)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(1R)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophene-2-carboxylic acid
• PubChem CID: 68597435
• Molecular Formula: C27H29F3O3S
• Molecular Weight: 490.59 g/mol
• Exact Mass: 490.18
• IUPAC Name: 5-[(1R)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophene-2-carboxylic acid
• SMILES: Cc1cc(O[C@H](CCC(F)(F)F)c2ccc(C(=O)O)s2)cc(C)c1-c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C27H29F3O3S/c1-16-14-20(15-17(2)24(16)18-6-8-19(9-7-18)26(3,4)5)33-21(12-13-27(28,29)30)22-10-11-23(34-22)25(31)32/h6-11,14-15,21H,12-13H2,1-5H3,(H,31,32)/t21-/m1/s1
• InChIKey: HTEIUTIAJSLFQH-OAQYLSRUSA-N
• XLogP: 8.49
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.59
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophene-2-carboxylic acid?

The IUPAC name of 5-[(1R)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophene-2-carboxylic acid (CID 68597435) is 5-[(1R)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-[(1R)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophene-2-carboxylic acid?

The canonical SMILES for 5-[(1R)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophene-2-carboxylic acid is Cc1cc(O[C@H](CCC(F)(F)F)c2ccc(C(=O)O)s2)cc(C)c1-c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 5-[(1R)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophene-2-carboxylic acid?

The InChIKey is HTEIUTIAJSLFQH-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H29F3O3S/c1-16-14-20(15-17(2)24(16)18-6-8-19(9-7-18)26(3,4)5)33-21(12-13-27(28,29)30)22-10-11-23(34-22)25(31)32/h6-11,14-15,21H,12-13H2,1-5H3,(H,31,32)/t21-/m1/s1.

What are the key properties of 5-[(1R)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophene-2-carboxylic acid?

5-[(1R)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophene-2-carboxylic acid has a molecular weight of 490.59 g/mol, XLogP of 8.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68597435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).