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

C15H13ClFNO3 — CID 103247399

IUPAC2-[2-(4-chloro-2-fluoroanilino)ethoxy]benzoic acid
SMILESO=C(O)c1ccccc1OCCNc1ccc(Cl)cc1F
InChIInChI=1S/C15H13ClFNO3/c16-10-5-6-13(12(17)9-10)18-7-8-21-14-4-2-1-3-11(14)15(19)20/h1-6,9,18H,7-8H2,(H,19,20)
InChIKeyJOHUPPYCXIBZMI-UHFFFAOYSA-N
MW309.72 g/mol
LogP3.67
Rot. Bonds6

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

2-[2-(4-chloro-2-fluoroanilino)ethoxy]benzoic acid (PubChem CID 103247399) has the molecular formula C15H13ClFNO3 and a molecular weight of 309.72 g/mol. Its IUPAC name is 2-[2-(4-chloro-2-fluoroanilino)ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-(4-chloro-2-fluoroanilino)ethoxy]benzoic acid
PubChem CID103247399
Molecular FormulaC15H13ClFNO3
Molecular Weight309.72 g/mol
Exact Mass309.06
IUPAC Name2-[2-(4-chloro-2-fluoroanilino)ethoxy]benzoic acid
SMILESO=C(O)c1ccccc1OCCNc1ccc(Cl)cc1F
InChIInChI=1S/C15H13ClFNO3/c16-10-5-6-13(12(17)9-10)18-7-8-21-14-4-2-1-3-11(14)15(19)20/h1-6,9,18H,7-8H2,(H,19,20)
InChIKeyJOHUPPYCXIBZMI-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

2-[2-(2-chloroanilino)ethoxy]benzoic acid
CID 103234531
2-[2-(2,5-dichlorophenoxy)ethylamino]benzoic acid
CID 18802325
2-[2-(4-chloro-2-methylphenoxy)ethoxy]benzoic acid
CID 43532238
2-[2-(2,5-dichlorophenoxy)ethylamino]-5-methylbenzoic acid
CID 18802511
3-fluoro-4-(2-phenoxyethylamino)benzoic acid
CID 62710818
methyl 2-[2-(2,5-dichlorophenoxy)ethylamino]benzoate
CID 18802372
2-[2-(tert-butylamino)ethoxy]benzoic acid
CID 103235164
2-[2-(4-chloro-2-fluoroanilino)-2-oxoethoxy]-N-phenylbenzamide
CID 8852932
4-[2-(5-chloro-2-fluoroanilino)ethoxy]benzoic acid
CID 103237902
2-[2-(3,5-difluorophenoxy)ethoxy]benzoic acid
CID 62785009
2-(2-acetamidoethoxy)-5-chlorobenzoic acid
CID 60676519
2-[2-[2-(trifluoromethylsulfanyl)ethylamino]ethoxy]benzoic acid
CID 106430098

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-2-fluoroanilino)ethoxy]benzoic acid?
The IUPAC name of 2-[2-(4-chloro-2-fluoroanilino)ethoxy]benzoic acid (CID 103247399) is 2-[2-(4-chloro-2-fluoroanilino)ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-(4-chloro-2-fluoroanilino)ethoxy]benzoic acid?
The canonical SMILES for 2-[2-(4-chloro-2-fluoroanilino)ethoxy]benzoic acid is O=C(O)c1ccccc1OCCNc1ccc(Cl)cc1F.
What is the InChIKey of 2-[2-(4-chloro-2-fluoroanilino)ethoxy]benzoic acid?
The InChIKey is JOHUPPYCXIBZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO3/c16-10-5-6-13(12(17)9-10)18-7-8-21-14-4-2-1-3-11(14)15(19)20/h1-6,9,18H,7-8H2,(H,19,20).
What are the key properties of 2-[2-(4-chloro-2-fluoroanilino)ethoxy]benzoic acid?
2-[2-(4-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 2-[2-(4-chloro-2-fluoroanilino)ethoxy]benzoic acid is sourced from PubChem (CID 103247399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).