2-[(5-iodothiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid

C9H7F3INO3S — CID 79685942

IUPAC2-[(5-iodothiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)c1csc(I)c1
InChIInChI=1S/C9H7F3INO3S/c10-9(11,12)4-14(2-7(15)16)8(17)5-1-6(13)18-3-5/h1,3H,2,4H2,(H,15,16)
InChIKeySJCUXACOSHXACI-UHFFFAOYSA-N
MW393.12 g/mol
LogP2.44
Rot. Bonds4

About 2-[(5-iodothiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(5-iodothiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79685942) has the molecular formula C9H7F3INO3S and a molecular weight of 393.12 g/mol. Its IUPAC name is 2-[(5-iodothiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(5-iodothiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79685942
Molecular FormulaC9H7F3INO3S
Molecular Weight393.12 g/mol
Exact Mass392.91
IUPAC Name2-[(5-iodothiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)c1csc(I)c1
InChIInChI=1S/C9H7F3INO3S/c10-9(11,12)4-14(2-7(15)16)8(17)5-1-6(13)18-3-5/h1,3H,2,4H2,(H,15,16)
InChIKeySJCUXACOSHXACI-UHFFFAOYSA-N
XLogP2.44
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.12
LogP ≤ 52.44
H-Bond Donors ≤ 51
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 2-[(5-iodothiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(5-iodothiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79685942) is 2-[(5-iodothiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(5-iodothiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(5-iodothiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CC(F)(F)F)C(=O)c1csc(I)c1.
What is the InChIKey of 2-[(5-iodothiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is SJCUXACOSHXACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3INO3S/c10-9(11,12)4-14(2-7(15)16)8(17)5-1-6(13)18-3-5/h1,3H,2,4H2,(H,15,16).
What are the key properties of 2-[(5-iodothiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(5-iodothiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 393.12 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-iodothiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79685942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).