3-[1-(5-chlorothiophen-2-yl)ethylamino]-4-fluorobenzoic acid

C13H11ClFNO2S — CID 43728143

IUPAC3-[1-(5-chlorothiophen-2-yl)ethylamino]-4-fluorobenzoic acid
SMILESCC(Nc1cc(C(=O)O)ccc1F)c1ccc(Cl)s1
InChIInChI=1S/C13H11ClFNO2S/c1-7(11-4-5-12(14)19-11)16-10-6-8(13(17)18)2-3-9(10)15/h2-7,16H,1H3,(H,17,18)
InChIKeyGQTOBHUJKPQVIF-UHFFFAOYSA-N
MW299.75 g/mol
LogP4.41
Rot. Bonds4

About 3-[1-(5-chlorothiophen-2-yl)ethylamino]-4-fluorobenzoic acid

3-[1-(5-chlorothiophen-2-yl)ethylamino]-4-fluorobenzoic acid (PubChem CID 43728143) has the molecular formula C13H11ClFNO2S and a molecular weight of 299.75 g/mol. Its IUPAC name is 3-[1-(5-chlorothiophen-2-yl)ethylamino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[1-(5-chlorothiophen-2-yl)ethylamino]-4-fluorobenzoic acid
PubChem CID43728143
Molecular FormulaC13H11ClFNO2S
Molecular Weight299.75 g/mol
Exact Mass299.02
IUPAC Name3-[1-(5-chlorothiophen-2-yl)ethylamino]-4-fluorobenzoic acid
SMILESCC(Nc1cc(C(=O)O)ccc1F)c1ccc(Cl)s1
InChIInChI=1S/C13H11ClFNO2S/c1-7(11-4-5-12(14)19-11)16-10-6-8(13(17)18)2-3-9(10)15/h2-7,16H,1H3,(H,17,18)
InChIKeyGQTOBHUJKPQVIF-UHFFFAOYSA-N
XLogP4.41
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-chlorothiophen-2-yl)ethylamino]-4-fluorobenzoic acid?
The IUPAC name of 3-[1-(5-chlorothiophen-2-yl)ethylamino]-4-fluorobenzoic acid (CID 43728143) is 3-[1-(5-chlorothiophen-2-yl)ethylamino]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[1-(5-chlorothiophen-2-yl)ethylamino]-4-fluorobenzoic acid?
The canonical SMILES for 3-[1-(5-chlorothiophen-2-yl)ethylamino]-4-fluorobenzoic acid is CC(Nc1cc(C(=O)O)ccc1F)c1ccc(Cl)s1.
What is the InChIKey of 3-[1-(5-chlorothiophen-2-yl)ethylamino]-4-fluorobenzoic acid?
The InChIKey is GQTOBHUJKPQVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFNO2S/c1-7(11-4-5-12(14)19-11)16-10-6-8(13(17)18)2-3-9(10)15/h2-7,16H,1H3,(H,17,18).
What are the key properties of 3-[1-(5-chlorothiophen-2-yl)ethylamino]-4-fluorobenzoic acid?
3-[1-(5-chlorothiophen-2-yl)ethylamino]-4-fluorobenzoic acid has a molecular weight of 299.75 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-chlorothiophen-2-yl)ethylamino]-4-fluorobenzoic acid is sourced from PubChem (CID 43728143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).