5-methyl-4-[(2,2,2-trifluoroethoxyamino)methyl]thiophene-2-carboxylic acid

C9H10F3NO3S — CID 103261668

IUPAC5-methyl-4-[(2,2,2-trifluoroethoxyamino)methyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CNOCC(F)(F)F
InChIInChI=1S/C9H10F3NO3S/c1-5-6(2-7(17-5)8(14)15)3-13-16-4-9(10,11)12/h2,13H,3-4H2,1H3,(H,14,15)
InChIKeyICOXEUUIXHARHF-UHFFFAOYSA-N
MW269.24 g/mol
LogP2.34
Rot. Bonds5

About 5-methyl-4-[(2,2,2-trifluoroethoxyamino)methyl]thiophene-2-carboxylic acid

5-methyl-4-[(2,2,2-trifluoroethoxyamino)methyl]thiophene-2-carboxylic acid (PubChem CID 103261668) has the molecular formula C9H10F3NO3S and a molecular weight of 269.24 g/mol. Its IUPAC name is 5-methyl-4-[(2,2,2-trifluoroethoxyamino)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[(2,2,2-trifluoroethoxyamino)methyl]thiophene-2-carboxylic acid
PubChem CID103261668
Molecular FormulaC9H10F3NO3S
Molecular Weight269.24 g/mol
Exact Mass269.03
IUPAC Name5-methyl-4-[(2,2,2-trifluoroethoxyamino)methyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CNOCC(F)(F)F
InChIInChI=1S/C9H10F3NO3S/c1-5-6(2-7(17-5)8(14)15)3-13-16-4-9(10,11)12/h2,13H,3-4H2,1H3,(H,14,15)
InChIKeyICOXEUUIXHARHF-UHFFFAOYSA-N
XLogP2.34
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.24
LogP ≤ 52.34
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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Related Compounds

3-Matida
CID 10398360
2-(3-Aminopropyl)-5-methylthiophene-3-carboxylic acid hydrochloride
CID 2832735
4-(Aminomethyl)thiophene-2-carboxylic acid hydrochloride
CID 71449299
5-(Aminomethyl)thiophene-3-carboxylic acid hydrochloride
CID 154575256
2-(3-Aminopropyl)-5-methylthiophene-3-carboxylic acid
CID 659266
4-(Aminomethyl)thiophene-2-carboxylic acid
CID 20098833
5-(Aminomethyl)thiophene-3-carboxylic acid
CID 22099291
5-[Amino(carboxy)methyl]-2-methylthiophene-3-carboxylic acid
CID 91382747
5-[(2,2,2-Trifluoroethylamino)methyl]thiophene-3-carboxylic acid
CID 80330724
4-[[Cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 80727422
5-Methyl-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid
CID 80727428
5-Methyl-4-[[propyl(2,2,2-trifluoroethyl)amino]methyl]thiophene-2-carboxylic acid
CID 80727497

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(2,2,2-trifluoroethoxyamino)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[(2,2,2-trifluoroethoxyamino)methyl]thiophene-2-carboxylic acid (CID 103261668) is 5-methyl-4-[(2,2,2-trifluoroethoxyamino)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[(2,2,2-trifluoroethoxyamino)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[(2,2,2-trifluoroethoxyamino)methyl]thiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1CNOCC(F)(F)F.
What is the InChIKey of 5-methyl-4-[(2,2,2-trifluoroethoxyamino)methyl]thiophene-2-carboxylic acid?
The InChIKey is ICOXEUUIXHARHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO3S/c1-5-6(2-7(17-5)8(14)15)3-13-16-4-9(10,11)12/h2,13H,3-4H2,1H3,(H,14,15).
What are the key properties of 5-methyl-4-[(2,2,2-trifluoroethoxyamino)methyl]thiophene-2-carboxylic acid?
5-methyl-4-[(2,2,2-trifluoroethoxyamino)methyl]thiophene-2-carboxylic acid has a molecular weight of 269.24 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(2,2,2-trifluoroethoxyamino)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103261668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).