5-amino-3-chloro-2-(2,5-difluorophenoxy)benzoic acid

C13H8ClF2NO3 — CID 107197867

IUPAC5-amino-3-chloro-2-(2,5-difluorophenoxy)benzoic acid
SMILESNc1cc(Cl)c(Oc2cc(F)ccc2F)c(C(=O)O)c1
InChIInChI=1S/C13H8ClF2NO3/c14-9-5-7(17)4-8(13(18)19)12(9)20-11-3-6(15)1-2-10(11)16/h1-5H,17H2,(H,18,19)
InChIKeyXQVBFONFOHTPMN-UHFFFAOYSA-N
MW299.66 g/mol
LogP3.69
Rot. Bonds3

About 5-amino-3-chloro-2-(2,5-difluorophenoxy)benzoic acid

5-amino-3-chloro-2-(2,5-difluorophenoxy)benzoic acid (PubChem CID 107197867) has the molecular formula C13H8ClF2NO3 and a molecular weight of 299.66 g/mol. Its IUPAC name is 5-amino-3-chloro-2-(2,5-difluorophenoxy)benzoic acid.

Molecular Properties

Compound Name5-amino-3-chloro-2-(2,5-difluorophenoxy)benzoic acid
PubChem CID107197867
Molecular FormulaC13H8ClF2NO3
Molecular Weight299.66 g/mol
Exact Mass299.02
IUPAC Name5-amino-3-chloro-2-(2,5-difluorophenoxy)benzoic acid
SMILESNc1cc(Cl)c(Oc2cc(F)ccc2F)c(C(=O)O)c1
InChIInChI=1S/C13H8ClF2NO3/c14-9-5-7(17)4-8(13(18)19)12(9)20-11-3-6(15)1-2-10(11)16/h1-5H,17H2,(H,18,19)
InChIKeyXQVBFONFOHTPMN-UHFFFAOYSA-N
XLogP3.69
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.66
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-amino-3-chloro-2-(2-methylsulfanylphenoxy)benzoic acid
CID 107197879
5-amino-3-chloro-2-(2-chloro-4-methylphenoxy)benzoic acid
CID 107197838
methyl 5-amino-3-chloro-2-(4-fluoro-2-methylphenoxy)benzoate
CID 107198080
5-amino-3-chloro-2-(4-methoxyphenoxy)benzoic acid
CID 107197281
3-chloro-4-(2,5-difluorophenoxy)aniline
CID 63268649
5-amino-3-chloro-2-(4-methylsulfanylphenoxy)benzoic acid
CID 107197883
5-amino-3-chloro-2-(2-chlorophenoxy)benzamide
CID 107197235
5-amino-3-chloro-2-[(5-chloro-3-pyridinyl)oxy]benzoic acid
CID 107197944
3-chloro-2-(2-fluorophenoxy)-5-nitrobenzoic acid
CID 107186648
2-chloro-6-(2,5-difluorophenoxy)pyridine-4-carboxylic acid
CID 63269240
4-(2-chloro-4-fluorophenoxy)-3,5-difluoroaniline
CID 54902948
3,5-dichloro-6-(2,5-difluorophenoxy)pyridin-2-amine
CID 102760964

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-2-(2,5-difluorophenoxy)benzoic acid?
The IUPAC name of 5-amino-3-chloro-2-(2,5-difluorophenoxy)benzoic acid (CID 107197867) is 5-amino-3-chloro-2-(2,5-difluorophenoxy)benzoic acid.
What is the SMILES notation for 5-amino-3-chloro-2-(2,5-difluorophenoxy)benzoic acid?
The canonical SMILES for 5-amino-3-chloro-2-(2,5-difluorophenoxy)benzoic acid is Nc1cc(Cl)c(Oc2cc(F)ccc2F)c(C(=O)O)c1.
What is the InChIKey of 5-amino-3-chloro-2-(2,5-difluorophenoxy)benzoic acid?
The InChIKey is XQVBFONFOHTPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF2NO3/c14-9-5-7(17)4-8(13(18)19)12(9)20-11-3-6(15)1-2-10(11)16/h1-5H,17H2,(H,18,19).
What are the key properties of 5-amino-3-chloro-2-(2,5-difluorophenoxy)benzoic acid?
5-amino-3-chloro-2-(2,5-difluorophenoxy)benzoic acid has a molecular weight of 299.66 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-chloro-2-(2,5-difluorophenoxy)benzoic acid is sourced from PubChem (CID 107197867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).