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

C14H14FNO2S — CID 20890255

IUPAC5-[[(4-fluorophenyl)methylamino]methyl]-4-methylthiophene-2-carboxylic acid
SMILESCc1cc(C(=O)O)sc1CNCc1ccc(F)cc1
InChIInChI=1S/C14H14FNO2S/c1-9-6-12(14(17)18)19-13(9)8-16-7-10-2-4-11(15)5-3-10/h2-6,16H,7-8H2,1H3,(H,17,18)
InChIKeySAKIYWBLEPKTJN-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.18
Rot. Bonds5

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

5-[[(4-fluorophenyl)methylamino]methyl]-4-methylthiophene-2-carboxylic acid (PubChem CID 20890255) has the molecular formula C14H14FNO2S and a molecular weight of 279.34 g/mol. Its IUPAC name is 5-[[(4-fluorophenyl)methylamino]methyl]-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(4-fluorophenyl)methylamino]methyl]-4-methylthiophene-2-carboxylic acid
PubChem CID20890255
Molecular FormulaC14H14FNO2S
Molecular Weight279.34 g/mol
Exact Mass279.07
IUPAC Name5-[[(4-fluorophenyl)methylamino]methyl]-4-methylthiophene-2-carboxylic acid
SMILESCc1cc(C(=O)O)sc1CNCc1ccc(F)cc1
InChIInChI=1S/C14H14FNO2S/c1-9-6-12(14(17)18)19-13(9)8-16-7-10-2-4-11(15)5-3-10/h2-6,16H,7-8H2,1H3,(H,17,18)
InChIKeySAKIYWBLEPKTJN-UHFFFAOYSA-N
XLogP3.18
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.18
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]-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 5-[[(4-fluorophenyl)methylamino]methyl]-4-methylthiophene-2-carboxylic acid (CID 20890255) is 5-[[(4-fluorophenyl)methylamino]methyl]-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[(4-fluorophenyl)methylamino]methyl]-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 5-[[(4-fluorophenyl)methylamino]methyl]-4-methylthiophene-2-carboxylic acid is Cc1cc(C(=O)O)sc1CNCc1ccc(F)cc1.
What is the InChIKey of 5-[[(4-fluorophenyl)methylamino]methyl]-4-methylthiophene-2-carboxylic acid?
The InChIKey is SAKIYWBLEPKTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO2S/c1-9-6-12(14(17)18)19-13(9)8-16-7-10-2-4-11(15)5-3-10/h2-6,16H,7-8H2,1H3,(H,17,18).
What are the key properties of 5-[[(4-fluorophenyl)methylamino]methyl]-4-methylthiophene-2-carboxylic acid?
5-[[(4-fluorophenyl)methylamino]methyl]-4-methylthiophene-2-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 3.18, 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]-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 20890255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).