3-fluoro-2-[2-(3-methylbutoxy)ethylamino]benzoic acid

C14H20FNO3 — CID 62649052

IUPAC3-fluoro-2-[2-(3-methylbutoxy)ethylamino]benzoic acid
SMILESCC(C)CCOCCNc1c(F)cccc1C(=O)O
InChIInChI=1S/C14H20FNO3/c1-10(2)6-8-19-9-7-16-13-11(14(17)18)4-3-5-12(13)15/h3-5,10,16H,6-9H2,1-2H3,(H,17,18)
InChIKeyJJNOSVRJRNXSDV-UHFFFAOYSA-N
MW269.32 g/mol
LogP3.00
Rot. Bonds8

About 3-fluoro-2-[2-(3-methylbutoxy)ethylamino]benzoic acid

3-fluoro-2-[2-(3-methylbutoxy)ethylamino]benzoic acid (PubChem CID 62649052) has the molecular formula C14H20FNO3 and a molecular weight of 269.32 g/mol. Its IUPAC name is 3-fluoro-2-[2-(3-methylbutoxy)ethylamino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-2-[2-(3-methylbutoxy)ethylamino]benzoic acid
PubChem CID62649052
Molecular FormulaC14H20FNO3
Molecular Weight269.32 g/mol
Exact Mass269.14
IUPAC Name3-fluoro-2-[2-(3-methylbutoxy)ethylamino]benzoic acid
SMILESCC(C)CCOCCNc1c(F)cccc1C(=O)O
InChIInChI=1S/C14H20FNO3/c1-10(2)6-8-19-9-7-16-13-11(14(17)18)4-3-5-12(13)15/h3-5,10,16H,6-9H2,1-2H3,(H,17,18)
InChIKeyJJNOSVRJRNXSDV-UHFFFAOYSA-N
XLogP3.00
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 53.00
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

3-amino-2-[2-(3-methylbutoxy)ethylamino]benzoic acid
CID 112578700
2-[2-(3-methylbutoxy)ethylamino]-3-nitrobenzoic acid
CID 115932350
3-fluoro-2-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid
CID 114163756
3-fluoro-2-(2-methylpropylamino)benzoic acid
CID 62649634
3-fluoro-2-(5-methylhexan-2-ylamino)benzoic acid
CID 63925104
3-fluoro-2-(4-hydroxybutylamino)benzoic acid
CID 106842392
3-fluoro-2-(2-phenylethylamino)benzoic acid
CID 62650969
3-fluoro-2-[2-(methylsulfamoyl)ethylamino]benzoic acid
CID 114175610
2-amino-3-fluoro-6-[2-(3-methylbutoxy)ethylamino]benzoic acid
CID 83207505
3-chloro-2-(3-methylbutylamino)benzoic acid
CID 18803655
3-amino-2-(2-butoxyethylamino)benzoic acid
CID 112578702
2-[2-(3-methylbutoxy)ethoxy]benzoic acid
CID 43532277

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[2-(3-methylbutoxy)ethylamino]benzoic acid?
The IUPAC name of 3-fluoro-2-[2-(3-methylbutoxy)ethylamino]benzoic acid (CID 62649052) is 3-fluoro-2-[2-(3-methylbutoxy)ethylamino]benzoic acid.
What is the SMILES notation for 3-fluoro-2-[2-(3-methylbutoxy)ethylamino]benzoic acid?
The canonical SMILES for 3-fluoro-2-[2-(3-methylbutoxy)ethylamino]benzoic acid is CC(C)CCOCCNc1c(F)cccc1C(=O)O.
What is the InChIKey of 3-fluoro-2-[2-(3-methylbutoxy)ethylamino]benzoic acid?
The InChIKey is JJNOSVRJRNXSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO3/c1-10(2)6-8-19-9-7-16-13-11(14(17)18)4-3-5-12(13)15/h3-5,10,16H,6-9H2,1-2H3,(H,17,18).
What are the key properties of 3-fluoro-2-[2-(3-methylbutoxy)ethylamino]benzoic acid?
3-fluoro-2-[2-(3-methylbutoxy)ethylamino]benzoic acid has a molecular weight of 269.32 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[2-(3-methylbutoxy)ethylamino]benzoic acid is sourced from PubChem (CID 62649052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).