2,3-difluoro-4-(pent-1-yn-3-ylamino)benzoic acid

C12H11F2NO2 — CID 106231239

IUPAC2,3-difluoro-4-(pent-1-yn-3-ylamino)benzoic acid
SMILESC#CC(CC)Nc1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C12H11F2NO2/c1-3-7(4-2)15-9-6-5-8(12(16)17)10(13)11(9)14/h1,5-7,15H,4H2,2H3,(H,16,17)
InChIKeyQLFNRDMNXQTXML-UHFFFAOYSA-N
MW239.22 g/mol
LogP2.49
Rot. Bonds4

About 2,3-difluoro-4-(pent-1-yn-3-ylamino)benzoic acid

2,3-difluoro-4-(pent-1-yn-3-ylamino)benzoic acid (PubChem CID 106231239) has the molecular formula C12H11F2NO2 and a molecular weight of 239.22 g/mol. Its IUPAC name is 2,3-difluoro-4-(pent-1-yn-3-ylamino)benzoic acid.

Molecular Properties

Compound Name2,3-difluoro-4-(pent-1-yn-3-ylamino)benzoic acid
PubChem CID106231239
Molecular FormulaC12H11F2NO2
Molecular Weight239.22 g/mol
Exact Mass239.08
IUPAC Name2,3-difluoro-4-(pent-1-yn-3-ylamino)benzoic acid
SMILESC#CC(CC)Nc1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C12H11F2NO2/c1-3-7(4-2)15-9-6-5-8(12(16)17)10(13)11(9)14/h1,5-7,15H,4H2,2H3,(H,16,17)
InChIKeyQLFNRDMNXQTXML-UHFFFAOYSA-N
XLogP2.49
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.22
LogP ≤ 52.49
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-(hex-5-yn-3-ylamino)benzoic acid
CID 113477703
4-[(1-ethoxy-1-oxopropan-2-yl)amino]-2,3-difluorobenzoic acid
CID 79837706
4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-2,3-difluorobenzoic acid
CID 79838478
2,3-difluoro-4-(4-hydroxybutan-2-ylamino)benzoic acid
CID 83187633
4-(1-ethylsulfanylpropan-2-ylamino)-2,3-difluorobenzoic acid
CID 113499160
4-(dicyclopropylmethylamino)-2,3-difluorobenzoic acid
CID 79837425
2,3-difluoro-4-[1-(2-fluorophenyl)ethylamino]benzoic acid
CID 79834697
2-bromo-3-fluoro-4-(pent-4-yn-2-ylamino)benzoic acid
CID 107540488
4-[1-(2-chlorophenyl)ethylamino]-2,3-difluorobenzoic acid
CID 79834693
2-(hex-1-yn-3-ylamino)-5-methylbenzoic acid
CID 106231039
2,3-difluoro-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]benzoic acid
CID 106162159
4-(2,2-dimethylhydrazinyl)-2,3-difluorobenzoic acid
CID 83026505

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-(pent-1-yn-3-ylamino)benzoic acid?
The IUPAC name of 2,3-difluoro-4-(pent-1-yn-3-ylamino)benzoic acid (CID 106231239) is 2,3-difluoro-4-(pent-1-yn-3-ylamino)benzoic acid.
What is the SMILES notation for 2,3-difluoro-4-(pent-1-yn-3-ylamino)benzoic acid?
The canonical SMILES for 2,3-difluoro-4-(pent-1-yn-3-ylamino)benzoic acid is C#CC(CC)Nc1ccc(C(=O)O)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-(pent-1-yn-3-ylamino)benzoic acid?
The InChIKey is QLFNRDMNXQTXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO2/c1-3-7(4-2)15-9-6-5-8(12(16)17)10(13)11(9)14/h1,5-7,15H,4H2,2H3,(H,16,17).
What are the key properties of 2,3-difluoro-4-(pent-1-yn-3-ylamino)benzoic acid?
2,3-difluoro-4-(pent-1-yn-3-ylamino)benzoic acid has a molecular weight of 239.22 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-(pent-1-yn-3-ylamino)benzoic acid is sourced from PubChem (CID 106231239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).