3,3,3-trifluoro-2-[(5-iodothiophene-3-carbonyl)amino]-2-methylpropanoic acid

C9H7F3INO3S — CID 79795737

IUPAC3,3,3-trifluoro-2-[(5-iodothiophene-3-carbonyl)amino]-2-methylpropanoic acid
SMILESCC(NC(=O)c1csc(I)c1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H7F3INO3S/c1-8(7(16)17,9(10,11)12)14-6(15)4-2-5(13)18-3-4/h2-3H,1H3,(H,14,15)(H,16,17)
InChIKeyRDZNZZQKAAVWLA-UHFFFAOYSA-N
MW393.12 g/mol
LogP2.49
Rot. Bonds3

About 3,3,3-trifluoro-2-[(5-iodothiophene-3-carbonyl)amino]-2-methylpropanoic acid

3,3,3-trifluoro-2-[(5-iodothiophene-3-carbonyl)amino]-2-methylpropanoic acid (PubChem CID 79795737) has the molecular formula C9H7F3INO3S and a molecular weight of 393.12 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(5-iodothiophene-3-carbonyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(5-iodothiophene-3-carbonyl)amino]-2-methylpropanoic acid
PubChem CID79795737
Molecular FormulaC9H7F3INO3S
Molecular Weight393.12 g/mol
Exact Mass392.91
IUPAC Name3,3,3-trifluoro-2-[(5-iodothiophene-3-carbonyl)amino]-2-methylpropanoic acid
SMILESCC(NC(=O)c1csc(I)c1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H7F3INO3S/c1-8(7(16)17,9(10,11)12)14-6(15)4-2-5(13)18-3-4/h2-3H,1H3,(H,14,15)(H,16,17)
InChIKeyRDZNZZQKAAVWLA-UHFFFAOYSA-N
XLogP2.49
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.12
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(5-iodothiophene-3-carbonyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(5-iodothiophene-3-carbonyl)amino]-2-methylpropanoic acid (CID 79795737) is 3,3,3-trifluoro-2-[(5-iodothiophene-3-carbonyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(5-iodothiophene-3-carbonyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(5-iodothiophene-3-carbonyl)amino]-2-methylpropanoic acid is CC(NC(=O)c1csc(I)c1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(5-iodothiophene-3-carbonyl)amino]-2-methylpropanoic acid?
The InChIKey is RDZNZZQKAAVWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3INO3S/c1-8(7(16)17,9(10,11)12)14-6(15)4-2-5(13)18-3-4/h2-3H,1H3,(H,14,15)(H,16,17).
What are the key properties of 3,3,3-trifluoro-2-[(5-iodothiophene-3-carbonyl)amino]-2-methylpropanoic acid?
3,3,3-trifluoro-2-[(5-iodothiophene-3-carbonyl)amino]-2-methylpropanoic acid has a molecular weight of 393.12 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(5-iodothiophene-3-carbonyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 79795737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).