3-[(2,2,3,3-tetrafluoropropylamino)methyl]thiophene-2-carboxylic acid

C9H9F4NO2S — CID 106294365

IUPAC3-[(2,2,3,3-tetrafluoropropylamino)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CNCC(F)(F)C(F)F
InChIInChI=1S/C9H9F4NO2S/c10-8(11)9(12,13)4-14-3-5-1-2-17-6(5)7(15)16/h1-2,8,14H,3-4H2,(H,15,16)
InChIKeyMBMKHKXJCYEBEF-UHFFFAOYSA-N
MW271.24 g/mol
LogP2.44
Rot. Bonds6

About 3-[(2,2,3,3-tetrafluoropropylamino)methyl]thiophene-2-carboxylic acid

3-[(2,2,3,3-tetrafluoropropylamino)methyl]thiophene-2-carboxylic acid (PubChem CID 106294365) has the molecular formula C9H9F4NO2S and a molecular weight of 271.24 g/mol. Its IUPAC name is 3-[(2,2,3,3-tetrafluoropropylamino)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2,2,3,3-tetrafluoropropylamino)methyl]thiophene-2-carboxylic acid
PubChem CID106294365
Molecular FormulaC9H9F4NO2S
Molecular Weight271.24 g/mol
Exact Mass271.03
IUPAC Name3-[(2,2,3,3-tetrafluoropropylamino)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CNCC(F)(F)C(F)F
InChIInChI=1S/C9H9F4NO2S/c10-8(11)9(12,13)4-14-3-5-1-2-17-6(5)7(15)16/h1-2,8,14H,3-4H2,(H,15,16)
InChIKeyMBMKHKXJCYEBEF-UHFFFAOYSA-N
XLogP2.44
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-({[(Tert-butoxy)carbonyl]amino}methyl)thiophene-2-carboxylic acid
CID 69374230
5-[[(4-Fluorophenyl)methylamino]methyl]thiophene-2-carboxylic acid
CID 20890237
3-((Dimethylamino)methyl)thiophene-2-carboxylic acid hydrochloride
CID 71755880
3-(Aminomethyl)thiophene-2-carboxylic acid hydrochloride
CID 132372505
5-[[(2-Fluorophenyl)methylamino]methyl]thiophene-2-carboxylic acid
CID 113791919
3-(Aminomethyl)thiophene-2-carboxylic acid
CID 20542808
5-[(2,2,3,3,3-Pentafluoropropanoylamino)methyl]thiophene-2-carboxylic acid
CID 21975923
3-((Dimethylamino)methyl)thiophene-2-carboxylic acid
CID 63639375
3-[[2,3,5,6-Tetrafluoro-4-[3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]carbamoyl]thiophene-2-carboxylic acid
CID 89074253
2-(2,2,3,3,4,4,4-Heptafluorobutylcarbamoyl)thiophene-3-carboxylic acid
CID 135271187
3-[[2,4-dioxo-5-(trifluoromethyl)-1H-pyrimidin-3-yl]methyl]thiophene-2-carboxylic acid
CID 16124902
5-[[(4-Fluorophenyl)methylamino]methyl]-4-methylthiophene-2-carboxylic acid
CID 20890255

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2,3,3-tetrafluoropropylamino)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(2,2,3,3-tetrafluoropropylamino)methyl]thiophene-2-carboxylic acid (CID 106294365) is 3-[(2,2,3,3-tetrafluoropropylamino)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2,2,3,3-tetrafluoropropylamino)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2,2,3,3-tetrafluoropropylamino)methyl]thiophene-2-carboxylic acid is O=C(O)c1sccc1CNCC(F)(F)C(F)F.
What is the InChIKey of 3-[(2,2,3,3-tetrafluoropropylamino)methyl]thiophene-2-carboxylic acid?
The InChIKey is MBMKHKXJCYEBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F4NO2S/c10-8(11)9(12,13)4-14-3-5-1-2-17-6(5)7(15)16/h1-2,8,14H,3-4H2,(H,15,16).
What are the key properties of 3-[(2,2,3,3-tetrafluoropropylamino)methyl]thiophene-2-carboxylic acid?
3-[(2,2,3,3-tetrafluoropropylamino)methyl]thiophene-2-carboxylic acid has a molecular weight of 271.24 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2,3,3-tetrafluoropropylamino)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 106294365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).