5-[[(4-fluorophenyl)methylamino]methyl]thiophene-2-carboxylic acid

C13H12FNO2S — CID 20890237

IUPAC5-[[(4-fluorophenyl)methylamino]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CNCc2ccc(F)cc2)s1
InChIInChI=1S/C13H12FNO2S/c14-10-3-1-9(2-4-10)7-15-8-11-5-6-12(18-11)13(16)17/h1-6,15H,7-8H2,(H,16,17)
InChIKeyJNMMMVLLEWUZPX-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.88
Rot. Bonds5

About 5-[[(4-fluorophenyl)methylamino]methyl]thiophene-2-carboxylic acid

5-[[(4-fluorophenyl)methylamino]methyl]thiophene-2-carboxylic acid (PubChem CID 20890237) has the molecular formula C13H12FNO2S and a molecular weight of 265.31 g/mol. Its IUPAC name is 5-[[(4-fluorophenyl)methylamino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(4-fluorophenyl)methylamino]methyl]thiophene-2-carboxylic acid
PubChem CID20890237
Molecular FormulaC13H12FNO2S
Molecular Weight265.31 g/mol
Exact Mass265.06
IUPAC Name5-[[(4-fluorophenyl)methylamino]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CNCc2ccc(F)cc2)s1
InChIInChI=1S/C13H12FNO2S/c14-10-3-1-9(2-4-10)7-15-8-11-5-6-12(18-11)13(16)17/h1-6,15H,7-8H2,(H,16,17)
InChIKeyJNMMMVLLEWUZPX-UHFFFAOYSA-N
XLogP2.88
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[(4-fluorophenyl)methylamino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[(4-fluorophenyl)methylamino]methyl]thiophene-2-carboxylic acid (CID 20890237) is 5-[[(4-fluorophenyl)methylamino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[(4-fluorophenyl)methylamino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[(4-fluorophenyl)methylamino]methyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CNCc2ccc(F)cc2)s1.
What is the InChIKey of 5-[[(4-fluorophenyl)methylamino]methyl]thiophene-2-carboxylic acid?
The InChIKey is JNMMMVLLEWUZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO2S/c14-10-3-1-9(2-4-10)7-15-8-11-5-6-12(18-11)13(16)17/h1-6,15H,7-8H2,(H,16,17).
What are the key properties of 5-[[(4-fluorophenyl)methylamino]methyl]thiophene-2-carboxylic acid?
5-[[(4-fluorophenyl)methylamino]methyl]thiophene-2-carboxylic acid has a molecular weight of 265.31 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-fluorophenyl)methylamino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 20890237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).