2-amino-3-fluoro-6-(hex-5-ynylamino)benzoic acid

C13H15FN2O2 — CID 106213796

IUPAC2-amino-3-fluoro-6-(hex-5-ynylamino)benzoic acid
SMILESC#CCCCCNc1ccc(F)c(N)c1C(=O)O
InChIInChI=1S/C13H15FN2O2/c1-2-3-4-5-8-16-10-7-6-9(14)12(15)11(10)13(17)18/h1,6-7,16H,3-5,8,15H2,(H,17,18)
InChIKeyAEVHYAGMZLJADY-UHFFFAOYSA-N
MW250.27 g/mol
LogP2.32
Rot. Bonds6

About 2-amino-3-fluoro-6-(hex-5-ynylamino)benzoic acid

2-amino-3-fluoro-6-(hex-5-ynylamino)benzoic acid (PubChem CID 106213796) has the molecular formula C13H15FN2O2 and a molecular weight of 250.27 g/mol. Its IUPAC name is 2-amino-3-fluoro-6-(hex-5-ynylamino)benzoic acid.

Molecular Properties

Compound Name2-amino-3-fluoro-6-(hex-5-ynylamino)benzoic acid
PubChem CID106213796
Molecular FormulaC13H15FN2O2
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Name2-amino-3-fluoro-6-(hex-5-ynylamino)benzoic acid
SMILESC#CCCCCNc1ccc(F)c(N)c1C(=O)O
InChIInChI=1S/C13H15FN2O2/c1-2-3-4-5-8-16-10-7-6-9(14)12(15)11(10)13(17)18/h1,6-7,16H,3-5,8,15H2,(H,17,18)
InChIKeyAEVHYAGMZLJADY-UHFFFAOYSA-N
XLogP2.32
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-fluoro-6-(hexylamino)benzoic acid
CID 83207621
2-amino-6-(3-cyclopentylpropylamino)-3-fluorobenzoic acid
CID 106003908
2-amino-3-fluoro-6-(2-methylpropylamino)benzoic acid
CID 83215482
2-amino-3-fluoro-6-[[3-oxo-3-(propylamino)propyl]amino]benzoic acid
CID 83207393
2-fluoro-4-(hex-5-ynylamino)benzoic acid
CID 106216760
2-amino-3-fluoro-6-[2-(3-methylbutoxy)ethylamino]benzoic acid
CID 83207505
4-(hex-5-ynylamino)-3-methylbenzoic acid
CID 106213810
2-amino-3-fluoro-6-[(5-hydroxy-2,2-dimethylpentyl)amino]benzoic acid
CID 106148810
2-amino-3-fluoro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid
CID 106105322
2-amino-3-fluoro-6-[2-(3-methylcyclohexyl)ethylamino]benzoic acid
CID 83205945
2-amino-6-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-fluorobenzoic acid
CID 106257040
4-fluoro-2-nitro-5-(pent-4-ynylamino)benzoic acid
CID 106222401

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-fluoro-6-(hex-5-ynylamino)benzoic acid?
The IUPAC name of 2-amino-3-fluoro-6-(hex-5-ynylamino)benzoic acid (CID 106213796) is 2-amino-3-fluoro-6-(hex-5-ynylamino)benzoic acid.
What is the SMILES notation for 2-amino-3-fluoro-6-(hex-5-ynylamino)benzoic acid?
The canonical SMILES for 2-amino-3-fluoro-6-(hex-5-ynylamino)benzoic acid is C#CCCCCNc1ccc(F)c(N)c1C(=O)O.
What is the InChIKey of 2-amino-3-fluoro-6-(hex-5-ynylamino)benzoic acid?
The InChIKey is AEVHYAGMZLJADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2/c1-2-3-4-5-8-16-10-7-6-9(14)12(15)11(10)13(17)18/h1,6-7,16H,3-5,8,15H2,(H,17,18).
What are the key properties of 2-amino-3-fluoro-6-(hex-5-ynylamino)benzoic acid?
2-amino-3-fluoro-6-(hex-5-ynylamino)benzoic acid has a molecular weight of 250.27 g/mol, XLogP of 2.32, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-fluoro-6-(hex-5-ynylamino)benzoic acid is sourced from PubChem (CID 106213796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).