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

C13H11ClFNO2S — CID 62709832

IUPAC4-[1-(5-chlorothiophen-2-yl)ethylamino]-3-fluorobenzoic acid
SMILESCC(Nc1ccc(C(=O)O)cc1F)c1ccc(Cl)s1
InChIInChI=1S/C13H11ClFNO2S/c1-7(11-4-5-12(14)19-11)16-10-3-2-8(13(17)18)6-9(10)15/h2-7,16H,1H3,(H,17,18)
InChIKeyRXOFMQAAAHRUJU-UHFFFAOYSA-N
MW299.75 g/mol
LogP4.41
Rot. Bonds4

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

4-[1-(5-chlorothiophen-2-yl)ethylamino]-3-fluorobenzoic acid (PubChem CID 62709832) has the molecular formula C13H11ClFNO2S and a molecular weight of 299.75 g/mol. Its IUPAC name is 4-[1-(5-chlorothiophen-2-yl)ethylamino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-(5-chlorothiophen-2-yl)ethylamino]-3-fluorobenzoic acid
PubChem CID62709832
Molecular FormulaC13H11ClFNO2S
Molecular Weight299.75 g/mol
Exact Mass299.02
IUPAC Name4-[1-(5-chlorothiophen-2-yl)ethylamino]-3-fluorobenzoic acid
SMILESCC(Nc1ccc(C(=O)O)cc1F)c1ccc(Cl)s1
InChIInChI=1S/C13H11ClFNO2S/c1-7(11-4-5-12(14)19-11)16-10-3-2-8(13(17)18)6-9(10)15/h2-7,16H,1H3,(H,17,18)
InChIKeyRXOFMQAAAHRUJU-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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Related Compounds

4-(Thiophene-2-amido)benzoic acid
CID 746807
4-[(Thiophen-2-ylmethyl)-amino]-benzoic acid
CID 744861
4-[[(3-Methyl-2-thienyl)carbonyl]amino]benzoic acid
CID 3236748
4-(2-Thiophen-2-yl-acetylamino)-benzoic acid
CID 649392
4-Chloro-3-[(2-thienylmethyl)amino]benzoic acid
CID 6471593
4-{[2-(Thiophen-2-yl)ethyl]amino}benzoic acid
CID 13079685
3-(4-{[(5-Chlorothiophen-2-yl)methyl]amino}phenyl)propanoic acid
CID 24825493
4-Chloro-3-{[(5-methyl-2-thienyl)methyl]amino}benzoic acid
CID 6472708
4-{[4-(Thiophen-2-YL)butyl]amino}benzoic acid
CID 13079678
4-[3-(5-Octylthiophen-2-yl)propylamino]benzoic acid
CID 44278626
4-(12-Thiophen-2-yldodecylamino)benzoic acid
CID 44279007
5-(2-Chloro-4-fluorobenzamido)-3-methylthiophene-2-carboxylic acid
CID 16772417

Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-chlorothiophen-2-yl)ethylamino]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-(5-chlorothiophen-2-yl)ethylamino]-3-fluorobenzoic acid (CID 62709832) is 4-[1-(5-chlorothiophen-2-yl)ethylamino]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-(5-chlorothiophen-2-yl)ethylamino]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-(5-chlorothiophen-2-yl)ethylamino]-3-fluorobenzoic acid is CC(Nc1ccc(C(=O)O)cc1F)c1ccc(Cl)s1.
What is the InChIKey of 4-[1-(5-chlorothiophen-2-yl)ethylamino]-3-fluorobenzoic acid?
The InChIKey is RXOFMQAAAHRUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFNO2S/c1-7(11-4-5-12(14)19-11)16-10-3-2-8(13(17)18)6-9(10)15/h2-7,16H,1H3,(H,17,18).
What are the key properties of 4-[1-(5-chlorothiophen-2-yl)ethylamino]-3-fluorobenzoic acid?
4-[1-(5-chlorothiophen-2-yl)ethylamino]-3-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 4-[1-(5-chlorothiophen-2-yl)ethylamino]-3-fluorobenzoic acid is sourced from PubChem (CID 62709832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).