4-[2-(5-chloro-2-fluoroanilino)ethoxy]benzoic acid

C15H13ClFNO3 — CID 103237902

IUPAC4-[2-(5-chloro-2-fluoroanilino)ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCNc2cc(Cl)ccc2F)cc1
InChIInChI=1S/C15H13ClFNO3/c16-11-3-6-13(17)14(9-11)18-7-8-21-12-4-1-10(2-5-12)15(19)20/h1-6,9,18H,7-8H2,(H,19,20)
InChIKeyHAQYJLSILVIAQJ-UHFFFAOYSA-N
MW309.72 g/mol
LogP3.67
Rot. Bonds6

About 4-[2-(5-chloro-2-fluoroanilino)ethoxy]benzoic acid

4-[2-(5-chloro-2-fluoroanilino)ethoxy]benzoic acid (PubChem CID 103237902) has the molecular formula C15H13ClFNO3 and a molecular weight of 309.72 g/mol. Its IUPAC name is 4-[2-(5-chloro-2-fluoroanilino)ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-(5-chloro-2-fluoroanilino)ethoxy]benzoic acid
PubChem CID103237902
Molecular FormulaC15H13ClFNO3
Molecular Weight309.72 g/mol
Exact Mass309.06
IUPAC Name4-[2-(5-chloro-2-fluoroanilino)ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCNc2cc(Cl)ccc2F)cc1
InChIInChI=1S/C15H13ClFNO3/c16-11-3-6-13(17)14(9-11)18-7-8-21-12-4-1-10(2-5-12)15(19)20/h1-6,9,18H,7-8H2,(H,19,20)
InChIKeyHAQYJLSILVIAQJ-UHFFFAOYSA-N
XLogP3.67
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.72
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-(3-chloroanilino)ethoxy]benzoic acid
CID 103234177
3-fluoro-4-(2-phenoxyethylamino)benzoic acid
CID 62710818
4-[2-(3-fluoro-2-methylanilino)ethoxy]benzoic acid
CID 103243616
3-[2-(4-chlorophenoxy)ethylamino]benzoic acid
CID 82096042
4-[3-(5-chloro-2-fluoroanilino)propoxy]benzonitrile
CID 52702907
4-[(5-chloro-2-fluorophenyl)methoxy]benzoic acid
CID 103046268
3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzoic acid
CID 107452535
5-bromo-N-[2-(4-bromophenoxy)ethyl]-2-fluoroaniline
CID 63488371
1-[4-[2-(4-chlorophenoxy)ethylamino]phenyl]ethanone
CID 82095847
5-chloro-N-[2-(4-fluorophenoxy)ethyl]-2-nitroaniline
CID 2855013
4-[2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]ethoxy]benzoic acid
CID 103261463
methyl 4-[2-(4-chloroanilino)ethoxy]benzoate
CID 15086593

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-chloro-2-fluoroanilino)ethoxy]benzoic acid?
The IUPAC name of 4-[2-(5-chloro-2-fluoroanilino)ethoxy]benzoic acid (CID 103237902) is 4-[2-(5-chloro-2-fluoroanilino)ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-(5-chloro-2-fluoroanilino)ethoxy]benzoic acid?
The canonical SMILES for 4-[2-(5-chloro-2-fluoroanilino)ethoxy]benzoic acid is O=C(O)c1ccc(OCCNc2cc(Cl)ccc2F)cc1.
What is the InChIKey of 4-[2-(5-chloro-2-fluoroanilino)ethoxy]benzoic acid?
The InChIKey is HAQYJLSILVIAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO3/c16-11-3-6-13(17)14(9-11)18-7-8-21-12-4-1-10(2-5-12)15(19)20/h1-6,9,18H,7-8H2,(H,19,20).
What are the key properties of 4-[2-(5-chloro-2-fluoroanilino)ethoxy]benzoic acid?
4-[2-(5-chloro-2-fluoroanilino)ethoxy]benzoic acid has a molecular weight of 309.72 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-chloro-2-fluoroanilino)ethoxy]benzoic acid is sourced from PubChem (CID 103237902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).