5-[4,4,4-trifluoro-1-(4-iodo-3,5-dimethylphenoxy)butyl]thiophene-2-carboxylic acid

C17H16F3IO3S — CID 59355999

IUPAC5-[4,4,4-trifluoro-1-(4-iodo-3,5-dimethylphenoxy)butyl]thiophene-2-carboxylic acid
SMILESCc1cc(OC(CCC(F)(F)F)c2ccc(C(=O)O)s2)cc(C)c1I
InChIInChI=1S/C17H16F3IO3S/c1-9-7-11(8-10(2)15(9)21)24-12(5-6-17(18,19)20)13-3-4-14(25-13)16(22)23/h3-4,7-8,12H,5-6H2,1-2H3,(H,22,23)
InChIKeyFAKVKSUJNDSJEG-UHFFFAOYSA-N
MW484.28 g/mol
LogP6.13
Rot. Bonds6

About 5-[4,4,4-trifluoro-1-(4-iodo-3,5-dimethylphenoxy)butyl]thiophene-2-carboxylic acid

5-[4,4,4-trifluoro-1-(4-iodo-3,5-dimethylphenoxy)butyl]thiophene-2-carboxylic acid (PubChem CID 59355999) has the molecular formula C17H16F3IO3S and a molecular weight of 484.28 g/mol. Its IUPAC name is 5-[4,4,4-trifluoro-1-(4-iodo-3,5-dimethylphenoxy)butyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[4,4,4-trifluoro-1-(4-iodo-3,5-dimethylphenoxy)butyl]thiophene-2-carboxylic acid
PubChem CID59355999
Molecular FormulaC17H16F3IO3S
Molecular Weight484.28 g/mol
Exact Mass483.98
IUPAC Name5-[4,4,4-trifluoro-1-(4-iodo-3,5-dimethylphenoxy)butyl]thiophene-2-carboxylic acid
SMILESCc1cc(OC(CCC(F)(F)F)c2ccc(C(=O)O)s2)cc(C)c1I
InChIInChI=1S/C17H16F3IO3S/c1-9-7-11(8-10(2)15(9)21)24-12(5-6-17(18,19)20)13-3-4-14(25-13)16(22)23/h3-4,7-8,12H,5-6H2,1-2H3,(H,22,23)
InChIKeyFAKVKSUJNDSJEG-UHFFFAOYSA-N
XLogP6.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.28
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[4,4,4-trifluoro-1-(4-iodo-3,5-dimethylphenoxy)butyl]thiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4,4,4-trifluoro-1-(4-iodo-3,5-dimethylphenoxy)butyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[4,4,4-trifluoro-1-(4-iodo-3,5-dimethylphenoxy)butyl]thiophene-2-carboxylic acid (CID 59355999) is 5-[4,4,4-trifluoro-1-(4-iodo-3,5-dimethylphenoxy)butyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[4,4,4-trifluoro-1-(4-iodo-3,5-dimethylphenoxy)butyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[4,4,4-trifluoro-1-(4-iodo-3,5-dimethylphenoxy)butyl]thiophene-2-carboxylic acid is Cc1cc(OC(CCC(F)(F)F)c2ccc(C(=O)O)s2)cc(C)c1I.
What is the InChIKey of 5-[4,4,4-trifluoro-1-(4-iodo-3,5-dimethylphenoxy)butyl]thiophene-2-carboxylic acid?
The InChIKey is FAKVKSUJNDSJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3IO3S/c1-9-7-11(8-10(2)15(9)21)24-12(5-6-17(18,19)20)13-3-4-14(25-13)16(22)23/h3-4,7-8,12H,5-6H2,1-2H3,(H,22,23).
What are the key properties of 5-[4,4,4-trifluoro-1-(4-iodo-3,5-dimethylphenoxy)butyl]thiophene-2-carboxylic acid?
5-[4,4,4-trifluoro-1-(4-iodo-3,5-dimethylphenoxy)butyl]thiophene-2-carboxylic acid has a molecular weight of 484.28 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4,4,4-trifluoro-1-(4-iodo-3,5-dimethylphenoxy)butyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 59355999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).