5-amino-2-[fluoro-(2,3,4-trifluorophenyl)methoxy]benzoic acid

C14H9F4NO3 — CID 68869827

IUPAC5-amino-2-[fluoro-(2,3,4-trifluorophenyl)methoxy]benzoic acid
SMILESNc1ccc(OC(F)c2ccc(F)c(F)c2F)c(C(=O)O)c1
InChIInChI=1S/C14H9F4NO3/c15-9-3-2-7(11(16)12(9)17)13(18)22-10-4-1-6(19)5-8(10)14(20)21/h1-5,13H,19H2,(H,20,21)
InChIKeyPAURMRVUKORTDG-UHFFFAOYSA-N
MW315.22 g/mol
LogP3.43
Rot. Bonds4

About 5-amino-2-[fluoro-(2,3,4-trifluorophenyl)methoxy]benzoic acid

5-amino-2-[fluoro-(2,3,4-trifluorophenyl)methoxy]benzoic acid (PubChem CID 68869827) has the molecular formula C14H9F4NO3 and a molecular weight of 315.22 g/mol. Its IUPAC name is 5-amino-2-[fluoro-(2,3,4-trifluorophenyl)methoxy]benzoic acid.

Molecular Properties

Compound Name5-amino-2-[fluoro-(2,3,4-trifluorophenyl)methoxy]benzoic acid
PubChem CID68869827
Molecular FormulaC14H9F4NO3
Molecular Weight315.22 g/mol
Exact Mass315.05
IUPAC Name5-amino-2-[fluoro-(2,3,4-trifluorophenyl)methoxy]benzoic acid
SMILESNc1ccc(OC(F)c2ccc(F)c(F)c2F)c(C(=O)O)c1
InChIInChI=1S/C14H9F4NO3/c15-9-3-2-7(11(16)12(9)17)13(18)22-10-4-1-6(19)5-8(10)14(20)21/h1-5,13H,19H2,(H,20,21)
InChIKeyPAURMRVUKORTDG-UHFFFAOYSA-N
XLogP3.43
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.22
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[fluoro-(2,3,4-trifluorophenyl)methoxy]benzoic acid?
The IUPAC name of 5-amino-2-[fluoro-(2,3,4-trifluorophenyl)methoxy]benzoic acid (CID 68869827) is 5-amino-2-[fluoro-(2,3,4-trifluorophenyl)methoxy]benzoic acid.
What is the SMILES notation for 5-amino-2-[fluoro-(2,3,4-trifluorophenyl)methoxy]benzoic acid?
The canonical SMILES for 5-amino-2-[fluoro-(2,3,4-trifluorophenyl)methoxy]benzoic acid is Nc1ccc(OC(F)c2ccc(F)c(F)c2F)c(C(=O)O)c1.
What is the InChIKey of 5-amino-2-[fluoro-(2,3,4-trifluorophenyl)methoxy]benzoic acid?
The InChIKey is PAURMRVUKORTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F4NO3/c15-9-3-2-7(11(16)12(9)17)13(18)22-10-4-1-6(19)5-8(10)14(20)21/h1-5,13H,19H2,(H,20,21).
What are the key properties of 5-amino-2-[fluoro-(2,3,4-trifluorophenyl)methoxy]benzoic acid?
5-amino-2-[fluoro-(2,3,4-trifluorophenyl)methoxy]benzoic acid has a molecular weight of 315.22 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[fluoro-(2,3,4-trifluorophenyl)methoxy]benzoic acid is sourced from PubChem (CID 68869827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).