3-[[1-(2-fluorophenyl)ethylamino]methyl]thiophene-2-carboxylic acid

C14H14FNO2S — CID 103244026

IUPAC3-[[1-(2-fluorophenyl)ethylamino]methyl]thiophene-2-carboxylic acid
SMILESCC(NCc1ccsc1C(=O)O)c1ccccc1F
InChIInChI=1S/C14H14FNO2S/c1-9(11-4-2-3-5-12(11)15)16-8-10-6-7-19-13(10)14(17)18/h2-7,9,16H,8H2,1H3,(H,17,18)
InChIKeyCMMHRADBMRLWLE-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.44
Rot. Bonds5

About 3-[[1-(2-fluorophenyl)ethylamino]methyl]thiophene-2-carboxylic acid

3-[[1-(2-fluorophenyl)ethylamino]methyl]thiophene-2-carboxylic acid (PubChem CID 103244026) has the molecular formula C14H14FNO2S and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[[1-(2-fluorophenyl)ethylamino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[1-(2-fluorophenyl)ethylamino]methyl]thiophene-2-carboxylic acid
PubChem CID103244026
Molecular FormulaC14H14FNO2S
Molecular Weight279.34 g/mol
Exact Mass279.07
IUPAC Name3-[[1-(2-fluorophenyl)ethylamino]methyl]thiophene-2-carboxylic acid
SMILESCC(NCc1ccsc1C(=O)O)c1ccccc1F
InChIInChI=1S/C14H14FNO2S/c1-9(11-4-2-3-5-12(11)15)16-8-10-6-7-19-13(10)14(17)18/h2-7,9,16H,8H2,1H3,(H,17,18)
InChIKeyCMMHRADBMRLWLE-UHFFFAOYSA-N
XLogP3.44
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 ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-fluorophenyl)ethylamino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[1-(2-fluorophenyl)ethylamino]methyl]thiophene-2-carboxylic acid (CID 103244026) is 3-[[1-(2-fluorophenyl)ethylamino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[1-(2-fluorophenyl)ethylamino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[1-(2-fluorophenyl)ethylamino]methyl]thiophene-2-carboxylic acid is CC(NCc1ccsc1C(=O)O)c1ccccc1F.
What is the InChIKey of 3-[[1-(2-fluorophenyl)ethylamino]methyl]thiophene-2-carboxylic acid?
The InChIKey is CMMHRADBMRLWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO2S/c1-9(11-4-2-3-5-12(11)15)16-8-10-6-7-19-13(10)14(17)18/h2-7,9,16H,8H2,1H3,(H,17,18).
What are the key properties of 3-[[1-(2-fluorophenyl)ethylamino]methyl]thiophene-2-carboxylic acid?
3-[[1-(2-fluorophenyl)ethylamino]methyl]thiophene-2-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-fluorophenyl)ethylamino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103244026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).