2-amino-3-fluoro-6-(4-methylpentan-2-yloxy)benzoic acid

C13H18FNO3 — CID 83215718

IUPAC2-amino-3-fluoro-6-(4-methylpentan-2-yloxy)benzoic acid
SMILESCC(C)CC(C)Oc1ccc(F)c(N)c1C(=O)O
InChIInChI=1S/C13H18FNO3/c1-7(2)6-8(3)18-10-5-4-9(14)12(15)11(10)13(16)17/h4-5,7-8H,6,15H2,1-3H3,(H,16,17)
InChIKeyFZIQOHVLYNALDW-UHFFFAOYSA-N
MW255.29 g/mol
LogP2.92
Rot. Bonds5

About 2-amino-3-fluoro-6-(4-methylpentan-2-yloxy)benzoic acid

2-amino-3-fluoro-6-(4-methylpentan-2-yloxy)benzoic acid (PubChem CID 83215718) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is 2-amino-3-fluoro-6-(4-methylpentan-2-yloxy)benzoic acid.

Molecular Properties

Compound Name2-amino-3-fluoro-6-(4-methylpentan-2-yloxy)benzoic acid
PubChem CID83215718
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Name2-amino-3-fluoro-6-(4-methylpentan-2-yloxy)benzoic acid
SMILESCC(C)CC(C)Oc1ccc(F)c(N)c1C(=O)O
InChIInChI=1S/C13H18FNO3/c1-7(2)6-8(3)18-10-5-4-9(14)12(15)11(10)13(16)17/h4-5,7-8H,6,15H2,1-3H3,(H,16,17)
InChIKeyFZIQOHVLYNALDW-UHFFFAOYSA-N
XLogP2.92
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 52.92
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

2-amino-6-cyclobutyloxy-3-fluorobenzoic acid
CID 83215642
2-amino-3-fluoro-6-(2-methylpropylamino)benzoic acid
CID 83215482
2-amino-3-fluoro-6-(2-methylsulfanylphenoxy)benzoic acid
CID 83215087
2-amino-6-(2-ethoxyphenoxy)-3-fluorobenzoic acid
CID 83206714
2-amino-3-fluoro-6-[2-methoxyethyl(propan-2-yl)amino]benzoic acid
CID 83207318
2-amino-6-[ethyl(2-methylpropyl)amino]-3-fluorobenzoic acid
CID 83215018
2-amino-6-[(4-bromophenyl)methoxy]-3-fluorobenzoic acid
CID 83215251
2-amino-6-(3,4-dimethylcyclohexyl)oxy-3-fluorobenzoic acid
CID 83214917
2-amino-3-fluoro-6-(2-pyrrolidin-1-ylethoxy)benzoic acid
CID 83214753
2-amino-3-fluoro-6-(3-methylbutan-2-ylsulfanyl)benzoic acid
CID 107747280
2-amino-3-fluoro-6-(2,4,5-trichlorophenoxy)benzoic acid
CID 83206717
2-amino-3-fluoro-6-(2-iodophenoxy)benzoic acid
CID 83215477

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-fluoro-6-(4-methylpentan-2-yloxy)benzoic acid?
The IUPAC name of 2-amino-3-fluoro-6-(4-methylpentan-2-yloxy)benzoic acid (CID 83215718) is 2-amino-3-fluoro-6-(4-methylpentan-2-yloxy)benzoic acid.
What is the SMILES notation for 2-amino-3-fluoro-6-(4-methylpentan-2-yloxy)benzoic acid?
The canonical SMILES for 2-amino-3-fluoro-6-(4-methylpentan-2-yloxy)benzoic acid is CC(C)CC(C)Oc1ccc(F)c(N)c1C(=O)O.
What is the InChIKey of 2-amino-3-fluoro-6-(4-methylpentan-2-yloxy)benzoic acid?
The InChIKey is FZIQOHVLYNALDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-7(2)6-8(3)18-10-5-4-9(14)12(15)11(10)13(16)17/h4-5,7-8H,6,15H2,1-3H3,(H,16,17).
What are the key properties of 2-amino-3-fluoro-6-(4-methylpentan-2-yloxy)benzoic acid?
2-amino-3-fluoro-6-(4-methylpentan-2-yloxy)benzoic acid has a molecular weight of 255.29 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-fluoro-6-(4-methylpentan-2-yloxy)benzoic acid is sourced from PubChem (CID 83215718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).