2-(but-2-ynoylamino)-5-fluorobenzoic acid

C11H8FNO3 — CID 107986445

IUPAC2-(but-2-ynoylamino)-5-fluorobenzoic acid
SMILESCC#CC(=O)Nc1ccc(F)cc1C(=O)O
InChIInChI=1S/C11H8FNO3/c1-2-3-10(14)13-9-5-4-7(12)6-8(9)11(15)16/h4-6H,1H3,(H,13,14)(H,15,16)
InChIKeyFHJCMLQYWYRFSA-UHFFFAOYSA-N
MW221.19 g/mol
LogP1.49
Rot. Bonds2

About 2-(but-2-ynoylamino)-5-fluorobenzoic acid

2-(but-2-ynoylamino)-5-fluorobenzoic acid (PubChem CID 107986445) has the molecular formula C11H8FNO3 and a molecular weight of 221.19 g/mol. Its IUPAC name is 2-(but-2-ynoylamino)-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-(but-2-ynoylamino)-5-fluorobenzoic acid
PubChem CID107986445
Molecular FormulaC11H8FNO3
Molecular Weight221.19 g/mol
Exact Mass221.05
IUPAC Name2-(but-2-ynoylamino)-5-fluorobenzoic acid
SMILESCC#CC(=O)Nc1ccc(F)cc1C(=O)O
InChIInChI=1S/C11H8FNO3/c1-2-3-10(14)13-9-5-4-7(12)6-8(9)11(15)16/h4-6H,1H3,(H,13,14)(H,15,16)
InChIKeyFHJCMLQYWYRFSA-UHFFFAOYSA-N
XLogP1.49
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.19
LogP ≤ 51.49
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

N-(2-amino-5-fluorophenyl)but-2-ynamide
CID 107990308
5-fluoro-2-[(5-fluoro-2-hydroxybenzoyl)amino]benzoic acid
CID 115298431
2-(3,5-difluoroanilino)-5-fluorobenzoic acid
CID 82535820
2-[(2-amino-5-fluorobenzoyl)amino]-5-fluorobenzoic acid
CID 61157616
5-fluoro-2-(prop-2-ynylamino)benzoic acid
CID 63674509
5-fluoro-2-(3-methylbutan-2-ylcarbamoylamino)benzoic acid
CID 61185797
5-fluoro-2-(4-methylpentanoylamino)benzoic acid
CID 28544126
5-fluoro-2-(3,3,3-trifluoropropanoylamino)benzoic acid
CID 24711242
5-fluoro-2-(3-methylsulfanylpropanoylamino)benzoic acid
CID 28779503
2-[(3,4-dichlorobenzoyl)amino]-5-fluorobenzoic acid
CID 28545385
5-fluoro-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid
CID 63957731
2-(2,2-dimethylpropylamino)-5-fluorobenzoic acid
CID 63675024

Frequently Asked Questions

What is the IUPAC name of 2-(but-2-ynoylamino)-5-fluorobenzoic acid?
The IUPAC name of 2-(but-2-ynoylamino)-5-fluorobenzoic acid (CID 107986445) is 2-(but-2-ynoylamino)-5-fluorobenzoic acid.
What is the SMILES notation for 2-(but-2-ynoylamino)-5-fluorobenzoic acid?
The canonical SMILES for 2-(but-2-ynoylamino)-5-fluorobenzoic acid is CC#CC(=O)Nc1ccc(F)cc1C(=O)O.
What is the InChIKey of 2-(but-2-ynoylamino)-5-fluorobenzoic acid?
The InChIKey is FHJCMLQYWYRFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FNO3/c1-2-3-10(14)13-9-5-4-7(12)6-8(9)11(15)16/h4-6H,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-(but-2-ynoylamino)-5-fluorobenzoic acid?
2-(but-2-ynoylamino)-5-fluorobenzoic acid has a molecular weight of 221.19 g/mol, XLogP of 1.49, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(but-2-ynoylamino)-5-fluorobenzoic acid is sourced from PubChem (CID 107986445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).