5-[(2,2,2-trifluoroethoxyamino)methyl]thiophene-2-carboxylic acid

C8H8F3NO3S — CID 103261633

IUPAC5-[(2,2,2-trifluoroethoxyamino)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CNOCC(F)(F)F)s1
InChIInChI=1S/C8H8F3NO3S/c9-8(10,11)4-15-12-3-5-1-2-6(16-5)7(13)14/h1-2,12H,3-4H2,(H,13,14)
InChIKeyBPUMKBRIRLCWKJ-UHFFFAOYSA-N
MW255.22 g/mol
LogP2.03
Rot. Bonds5

About 5-[(2,2,2-trifluoroethoxyamino)methyl]thiophene-2-carboxylic acid

5-[(2,2,2-trifluoroethoxyamino)methyl]thiophene-2-carboxylic acid (PubChem CID 103261633) has the molecular formula C8H8F3NO3S and a molecular weight of 255.22 g/mol. Its IUPAC name is 5-[(2,2,2-trifluoroethoxyamino)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2,2,2-trifluoroethoxyamino)methyl]thiophene-2-carboxylic acid
PubChem CID103261633
Molecular FormulaC8H8F3NO3S
Molecular Weight255.22 g/mol
Exact Mass255.02
IUPAC Name5-[(2,2,2-trifluoroethoxyamino)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CNOCC(F)(F)F)s1
InChIInChI=1S/C8H8F3NO3S/c9-8(10,11)4-15-12-3-5-1-2-6(16-5)7(13)14/h1-2,12H,3-4H2,(H,13,14)
InChIKeyBPUMKBRIRLCWKJ-UHFFFAOYSA-N
XLogP2.03
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.22
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,2,2-trifluoroethoxyamino)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(2,2,2-trifluoroethoxyamino)methyl]thiophene-2-carboxylic acid (CID 103261633) is 5-[(2,2,2-trifluoroethoxyamino)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(2,2,2-trifluoroethoxyamino)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(2,2,2-trifluoroethoxyamino)methyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CNOCC(F)(F)F)s1.
What is the InChIKey of 5-[(2,2,2-trifluoroethoxyamino)methyl]thiophene-2-carboxylic acid?
The InChIKey is BPUMKBRIRLCWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO3S/c9-8(10,11)4-15-12-3-5-1-2-6(16-5)7(13)14/h1-2,12H,3-4H2,(H,13,14).
What are the key properties of 5-[(2,2,2-trifluoroethoxyamino)methyl]thiophene-2-carboxylic acid?
5-[(2,2,2-trifluoroethoxyamino)methyl]thiophene-2-carboxylic acid has a molecular weight of 255.22 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,2,2-trifluoroethoxyamino)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103261633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).