3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylic acid

C7H4F3NO3S — CID 12717065

IUPAC3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1NC(=O)C(F)(F)F
InChIInChI=1S/C7H4F3NO3S/c8-7(9,10)6(14)11-3-1-2-15-4(3)5(12)13/h1-2H,(H,11,14)(H,12,13)
InChIKeyJBMZFPURTNABNM-UHFFFAOYSA-N
MW239.17 g/mol
LogP1.95
Rot. Bonds2

About 3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylic acid

3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylic acid (PubChem CID 12717065) has the molecular formula C7H4F3NO3S and a molecular weight of 239.17 g/mol. Its IUPAC name is 3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylic acid
PubChem CID12717065
Molecular FormulaC7H4F3NO3S
Molecular Weight239.17 g/mol
Exact Mass238.99
IUPAC Name3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1NC(=O)C(F)(F)F
InChIInChI=1S/C7H4F3NO3S/c8-7(9,10)6(14)11-3-1-2-15-4(3)5(12)13/h1-2H,(H,11,14)(H,12,13)
InChIKeyJBMZFPURTNABNM-UHFFFAOYSA-N
XLogP1.95
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.17
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 3-(2,2,2-trifluoroacetamido)thiophene-2-carboxylate
CID 2805185
3-Acetamidothiophene-2-carboxylic acid
CID 2807579
2-thiophenecarboxylic acid, 3-[[(2E)-3-carboxy-1-oxo-2-propenyl]amino]-, 2-methyl ester
CID 5885161
3-(3,3-Diethylthioureido)thiophene-2-carboxylic Acid
CID 45266957
Methyl 3-(formylamino)-2-thiophenecarboxylate
CID 2777636
3-(Carboxyformamido)thiophene-2-carboxylic acid
CID 44359299
Methyl 3-acetamidothiophene-2-carboxylate
CID 729216
3-(tert-Butoxycarbonylamino)thiophene-2-carboxylic Acid
CID 2756772
3-Aminothiophene-2-carboxylic acid--hydrogen chloride (1/1)
CID 44890829
3-(3-ethylpent-1-yn-3-ylamino)thiophene-2-carboxylic Acid
CID 2740122
Methyl 3-[(4,4,4-trifluoro-3-oxobutanoyl)amino]thiophene-2-carboxylate
CID 2807590
2-[({[2-(Methoxycarbonyl)thiophen-3-yl]carbamoyl}methyl)sulfanyl]acetic acid
CID 2809526

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylic acid (CID 12717065) is 3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylic acid is O=C(O)c1sccc1NC(=O)C(F)(F)F.
What is the InChIKey of 3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylic acid?
The InChIKey is JBMZFPURTNABNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3NO3S/c8-7(9,10)6(14)11-3-1-2-15-4(3)5(12)13/h1-2H,(H,11,14)(H,12,13).
What are the key properties of 3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylic acid?
3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylic acid has a molecular weight of 239.17 g/mol, XLogP of 1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 12717065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).