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

C13H11ClFNO2S — CID 106042994

IUPAC4-[2-(5-chlorothiophen-2-yl)ethylamino]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(NCCc2ccc(Cl)s2)c(F)c1
InChIInChI=1S/C13H11ClFNO2S/c14-12-4-2-9(19-12)5-6-16-11-3-1-8(13(17)18)7-10(11)15/h1-4,7,16H,5-6H2,(H,17,18)
InChIKeyCPLULQUQEPXZQH-UHFFFAOYSA-N
MW299.75 g/mol
LogP3.89
Rot. Bonds5

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

4-[2-(5-chlorothiophen-2-yl)ethylamino]-3-fluorobenzoic acid (PubChem CID 106042994) has the molecular formula C13H11ClFNO2S and a molecular weight of 299.75 g/mol. Its IUPAC name is 4-[2-(5-chlorothiophen-2-yl)ethylamino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[2-(5-chlorothiophen-2-yl)ethylamino]-3-fluorobenzoic acid
PubChem CID106042994
Molecular FormulaC13H11ClFNO2S
Molecular Weight299.75 g/mol
Exact Mass299.02
IUPAC Name4-[2-(5-chlorothiophen-2-yl)ethylamino]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(NCCc2ccc(Cl)s2)c(F)c1
InChIInChI=1S/C13H11ClFNO2S/c14-12-4-2-9(19-12)5-6-16-11-3-1-8(13(17)18)7-10(11)15/h1-4,7,16H,5-6H2,(H,17,18)
InChIKeyCPLULQUQEPXZQH-UHFFFAOYSA-N
XLogP3.89
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(5-chlorothiophen-2-yl)methylsulfamoyl]-3-fluorobenzoic acid
CID 79177921
3-fluoro-4-[2-(1,3-thiazol-4-yl)ethylamino]benzoic acid
CID 55260097
4-(ethylamino)-3-fluorobenzoic acid
CID 62711804
3-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid
CID 114139657
3-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid
CID 106042806
4-(benzylamino)-3-fluorobenzoic acid
CID 62711973
4-[2-(5-chlorothiophen-2-yl)ethylamino]-2,3-difluorobenzonitrile
CID 106034926
3-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]-4-fluorobenzamide
CID 103809483
3-acetamido-N-[2-(5-chlorothiophen-2-yl)ethyl]-4-fluorobenzamide
CID 51091819
3-fluoro-4-[(4-fluorophenyl)methylamino]benzoic acid
CID 62710952
2-(5-chlorothiophen-2-yl)ethylcarbamic acid
CID 115171101
3-fluoro-4-(4-methoxybutylamino)benzoic acid
CID 62710161

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-chlorothiophen-2-yl)ethylamino]-3-fluorobenzoic acid?
The IUPAC name of 4-[2-(5-chlorothiophen-2-yl)ethylamino]-3-fluorobenzoic acid (CID 106042994) is 4-[2-(5-chlorothiophen-2-yl)ethylamino]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[2-(5-chlorothiophen-2-yl)ethylamino]-3-fluorobenzoic acid?
The canonical SMILES for 4-[2-(5-chlorothiophen-2-yl)ethylamino]-3-fluorobenzoic acid is O=C(O)c1ccc(NCCc2ccc(Cl)s2)c(F)c1.
What is the InChIKey of 4-[2-(5-chlorothiophen-2-yl)ethylamino]-3-fluorobenzoic acid?
The InChIKey is CPLULQUQEPXZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFNO2S/c14-12-4-2-9(19-12)5-6-16-11-3-1-8(13(17)18)7-10(11)15/h1-4,7,16H,5-6H2,(H,17,18).
What are the key properties of 4-[2-(5-chlorothiophen-2-yl)ethylamino]-3-fluorobenzoic acid?
4-[2-(5-chlorothiophen-2-yl)ethylamino]-3-fluorobenzoic acid has a molecular weight of 299.75 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-chlorothiophen-2-yl)ethylamino]-3-fluorobenzoic acid is sourced from PubChem (CID 106042994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).