5-amino-2-fluoro-4-(3-methoxy-3-methylbutoxy)benzoic acid

C13H18FNO4 — CID 106664884

IUPAC5-amino-2-fluoro-4-(3-methoxy-3-methylbutoxy)benzoic acid
SMILESCOC(C)(C)CCOc1cc(F)c(C(=O)O)cc1N
InChIInChI=1S/C13H18FNO4/c1-13(2,18-3)4-5-19-11-7-9(14)8(12(16)17)6-10(11)15/h6-7H,4-5,15H2,1-3H3,(H,16,17)
InChIKeyRDYVQPHRMWSWSW-UHFFFAOYSA-N
MW271.29 g/mol
LogP2.30
Rot. Bonds6

About 5-amino-2-fluoro-4-(3-methoxy-3-methylbutoxy)benzoic acid

5-amino-2-fluoro-4-(3-methoxy-3-methylbutoxy)benzoic acid (PubChem CID 106664884) has the molecular formula C13H18FNO4 and a molecular weight of 271.29 g/mol. Its IUPAC name is 5-amino-2-fluoro-4-(3-methoxy-3-methylbutoxy)benzoic acid.

Molecular Properties

Compound Name5-amino-2-fluoro-4-(3-methoxy-3-methylbutoxy)benzoic acid
PubChem CID106664884
Molecular FormulaC13H18FNO4
Molecular Weight271.29 g/mol
Exact Mass271.12
IUPAC Name5-amino-2-fluoro-4-(3-methoxy-3-methylbutoxy)benzoic acid
SMILESCOC(C)(C)CCOc1cc(F)c(C(=O)O)cc1N
InChIInChI=1S/C13H18FNO4/c1-13(2,18-3)4-5-19-11-7-9(14)8(12(16)17)6-10(11)15/h6-7H,4-5,15H2,1-3H3,(H,16,17)
InChIKeyRDYVQPHRMWSWSW-UHFFFAOYSA-N
XLogP2.30
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-2-(3-methoxy-3-methylbutoxy)aniline
CID 103032548
2-(3-methoxy-3-methylbutoxy)-4-methylpyrimidine-5-carboxylic acid
CID 106665179
2-ethoxy-4-(3-methoxy-3-methylbutoxy)aniline
CID 106664929
5-amino-6-(3-methoxy-3-methylbutoxy)pyridine-2-carboxylic acid
CID 106666355
4-(3-methoxy-3-methylbutoxy)-2,6-dimethylpyridine-3-carboxylic acid
CID 106668269
3-amino-4-(3,3-dimethylbutoxy)benzoic acid
CID 54957786
2-(3-methoxy-3-methylbutoxy)-3-methylbenzoic acid
CID 103032563
2-amino-4-fluoro-5-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103403914
2,4-difluoro-5-methoxybenzoic acid
CID 117280967
1-[4-bromo-2-(3-methoxy-3-methylbutoxy)phenyl]ethanone
CID 103033790
5-fluoro-2-(3-methoxy-3-methylbutoxy)benzenesulfonyl chloride
CID 103020699
5-amino-2-fluoro-4-(1-methoxypropan-2-ylamino)benzoic acid
CID 113394224

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-fluoro-4-(3-methoxy-3-methylbutoxy)benzoic acid?
The IUPAC name of 5-amino-2-fluoro-4-(3-methoxy-3-methylbutoxy)benzoic acid (CID 106664884) is 5-amino-2-fluoro-4-(3-methoxy-3-methylbutoxy)benzoic acid.
What is the SMILES notation for 5-amino-2-fluoro-4-(3-methoxy-3-methylbutoxy)benzoic acid?
The canonical SMILES for 5-amino-2-fluoro-4-(3-methoxy-3-methylbutoxy)benzoic acid is COC(C)(C)CCOc1cc(F)c(C(=O)O)cc1N.
What is the InChIKey of 5-amino-2-fluoro-4-(3-methoxy-3-methylbutoxy)benzoic acid?
The InChIKey is RDYVQPHRMWSWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO4/c1-13(2,18-3)4-5-19-11-7-9(14)8(12(16)17)6-10(11)15/h6-7H,4-5,15H2,1-3H3,(H,16,17).
What are the key properties of 5-amino-2-fluoro-4-(3-methoxy-3-methylbutoxy)benzoic acid?
5-amino-2-fluoro-4-(3-methoxy-3-methylbutoxy)benzoic acid has a molecular weight of 271.29 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-fluoro-4-(3-methoxy-3-methylbutoxy)benzoic acid is sourced from PubChem (CID 106664884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).