2,3-difluoro-4-(hex-5-yn-3-ylamino)benzoic acid

C13H13F2NO2 — CID 113477703

IUPAC2,3-difluoro-4-(hex-5-yn-3-ylamino)benzoic acid
SMILESC#CCC(CC)Nc1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C13H13F2NO2/c1-3-5-8(4-2)16-10-7-6-9(13(17)18)11(14)12(10)15/h1,6-8,16H,4-5H2,2H3,(H,17,18)
InChIKeyVZDXXIXAYHURMX-UHFFFAOYSA-N
MW253.25 g/mol
LogP2.88
Rot. Bonds5

About 2,3-difluoro-4-(hex-5-yn-3-ylamino)benzoic acid

2,3-difluoro-4-(hex-5-yn-3-ylamino)benzoic acid (PubChem CID 113477703) has the molecular formula C13H13F2NO2 and a molecular weight of 253.25 g/mol. Its IUPAC name is 2,3-difluoro-4-(hex-5-yn-3-ylamino)benzoic acid.

Molecular Properties

Compound Name2,3-difluoro-4-(hex-5-yn-3-ylamino)benzoic acid
PubChem CID113477703
Molecular FormulaC13H13F2NO2
Molecular Weight253.25 g/mol
Exact Mass253.09
IUPAC Name2,3-difluoro-4-(hex-5-yn-3-ylamino)benzoic acid
SMILESC#CCC(CC)Nc1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C13H13F2NO2/c1-3-5-8(4-2)16-10-7-6-9(13(17)18)11(14)12(10)15/h1,6-8,16H,4-5H2,2H3,(H,17,18)
InChIKeyVZDXXIXAYHURMX-UHFFFAOYSA-N
XLogP2.88
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-4-(pent-1-yn-3-ylamino)benzoic acid
CID 106231239
2-bromo-3-fluoro-4-(pent-4-yn-2-ylamino)benzoic acid
CID 107540488
2,3-difluoro-4-(4-hydroxybutan-2-ylamino)benzoic acid
CID 83187633
4-(1-ethylsulfanylpropan-2-ylamino)-2,3-difluorobenzoic acid
CID 113499160
4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-2,3-difluorobenzoic acid
CID 79838478
4-[(1-ethoxy-1-oxopropan-2-yl)amino]-2,3-difluorobenzoic acid
CID 79837706
2-(hex-5-yn-3-ylcarbamoylamino)benzoic acid
CID 113477999
4-(dicyclopropylmethylamino)-2,3-difluorobenzoic acid
CID 79837425
2,3-difluoro-4-[1-(5-methylthiophen-2-yl)propan-2-ylamino]benzoic acid
CID 79835082
2,3-difluoro-4-[1-(2-fluorophenyl)ethylamino]benzoic acid
CID 79834697
4-[1-(2-chlorophenyl)ethylamino]-2,3-difluorobenzoic acid
CID 79834693
2,3-difluoro-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]benzoic acid
CID 106162159

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-(hex-5-yn-3-ylamino)benzoic acid?
The IUPAC name of 2,3-difluoro-4-(hex-5-yn-3-ylamino)benzoic acid (CID 113477703) is 2,3-difluoro-4-(hex-5-yn-3-ylamino)benzoic acid.
What is the SMILES notation for 2,3-difluoro-4-(hex-5-yn-3-ylamino)benzoic acid?
The canonical SMILES for 2,3-difluoro-4-(hex-5-yn-3-ylamino)benzoic acid is C#CCC(CC)Nc1ccc(C(=O)O)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-(hex-5-yn-3-ylamino)benzoic acid?
The InChIKey is VZDXXIXAYHURMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO2/c1-3-5-8(4-2)16-10-7-6-9(13(17)18)11(14)12(10)15/h1,6-8,16H,4-5H2,2H3,(H,17,18).
What are the key properties of 2,3-difluoro-4-(hex-5-yn-3-ylamino)benzoic acid?
2,3-difluoro-4-(hex-5-yn-3-ylamino)benzoic acid has a molecular weight of 253.25 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-(hex-5-yn-3-ylamino)benzoic acid is sourced from PubChem (CID 113477703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).