2-fluoro-5-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid

C12H11FN2O3 — CID 79286925

IUPAC2-fluoro-5-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid
SMILESC#CCNCC(=O)Nc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C12H11FN2O3/c1-2-5-14-7-11(16)15-8-3-4-10(13)9(6-8)12(17)18/h1,3-4,6,14H,5,7H2,(H,15,16)(H,17,18)
InChIKeyXVWSEOMPZALUPC-UHFFFAOYSA-N
MW250.23 g/mol
LogP0.69
Rot. Bonds5

About 2-fluoro-5-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid

2-fluoro-5-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid (PubChem CID 79286925) has the molecular formula C12H11FN2O3 and a molecular weight of 250.23 g/mol. Its IUPAC name is 2-fluoro-5-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid
PubChem CID79286925
Molecular FormulaC12H11FN2O3
Molecular Weight250.23 g/mol
Exact Mass250.08
IUPAC Name2-fluoro-5-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid
SMILESC#CCNCC(=O)Nc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C12H11FN2O3/c1-2-5-14-7-11(16)15-8-3-4-10(13)9(6-8)12(17)18/h1,3-4,6,14H,5,7H2,(H,15,16)(H,17,18)
InChIKeyXVWSEOMPZALUPC-UHFFFAOYSA-N
XLogP0.69
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-fluoro-4-hydroxyphenyl)-2-(prop-2-ynylamino)acetamide
CID 79271448
2-methoxy-4-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid
CID 107208127
2-fluoro-5-[[2-(prop-2-enylamino)acetyl]amino]benzoic acid
CID 79285678
N-(4-fluorophenyl)-2-(prop-2-ynylamino)acetamide
CID 28563124
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-(prop-2-ynylamino)acetamide
CID 79286665
2-fluoro-5-(prop-2-ynoylamino)benzoic acid
CID 60826074
N-(4-acetamidophenyl)-2-(prop-2-ynylamino)acetamide
CID 78908561
N-[3-[[2-(prop-2-ynylamino)acetyl]amino]phenyl]propanamide
CID 79287328
N-(2,6-difluoro-3-methylphenyl)-2-(prop-2-ynylamino)acetamide
CID 82817941
5-(4-aminobutanoylamino)-2-fluorobenzoic acid
CID 43712178
2-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]benzoic acid
CID 112602052
5-iodo-2-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid
CID 79271990

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid?
The IUPAC name of 2-fluoro-5-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid (CID 79286925) is 2-fluoro-5-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid?
The canonical SMILES for 2-fluoro-5-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid is C#CCNCC(=O)Nc1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 2-fluoro-5-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid?
The InChIKey is XVWSEOMPZALUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O3/c1-2-5-14-7-11(16)15-8-3-4-10(13)9(6-8)12(17)18/h1,3-4,6,14H,5,7H2,(H,15,16)(H,17,18).
What are the key properties of 2-fluoro-5-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid?
2-fluoro-5-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid has a molecular weight of 250.23 g/mol, XLogP of 0.69, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid is sourced from PubChem (CID 79286925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).