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

C12H13FN2O3 — CID 79285678

IUPAC2-fluoro-5-[[2-(prop-2-enylamino)acetyl]amino]benzoic acid
SMILESC=CCNCC(=O)Nc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C12H13FN2O3/c1-2-5-14-7-11(16)15-8-3-4-10(13)9(6-8)12(17)18/h2-4,6,14H,1,5,7H2,(H,15,16)(H,17,18)
InChIKeyYUBBEYKNKJIHCE-UHFFFAOYSA-N
MW252.24 g/mol
LogP1.24
Rot. Bonds6

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

2-fluoro-5-[[2-(prop-2-enylamino)acetyl]amino]benzoic acid (PubChem CID 79285678) has the molecular formula C12H13FN2O3 and a molecular weight of 252.24 g/mol. Its IUPAC name is 2-fluoro-5-[[2-(prop-2-enylamino)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[[2-(prop-2-enylamino)acetyl]amino]benzoic acid
PubChem CID79285678
Molecular FormulaC12H13FN2O3
Molecular Weight252.24 g/mol
Exact Mass252.09
IUPAC Name2-fluoro-5-[[2-(prop-2-enylamino)acetyl]amino]benzoic acid
SMILESC=CCNCC(=O)Nc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C12H13FN2O3/c1-2-5-14-7-11(16)15-8-3-4-10(13)9(6-8)12(17)18/h2-4,6,14H,1,5,7H2,(H,15,16)(H,17,18)
InChIKeyYUBBEYKNKJIHCE-UHFFFAOYSA-N
XLogP1.24
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-fluoro-5-[[2-(prop-2-enylamino)acetyl]amino]benzoate
CID 79286322
N-(4-chloro-3-fluorophenyl)-2-(prop-2-enylamino)acetamide
CID 79285958
N-(3-fluoro-4-hydroxyphenyl)-2-(prop-2-enylamino)acetamide
CID 79278789
N-(4-bromo-3-fluorophenyl)-2-(prop-2-enylamino)acetamide
CID 79279349
2-fluoro-5-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid
CID 79286925
5-(4-aminobutanoylamino)-2-fluorobenzoic acid
CID 43712178
5-hydroxy-2-[[2-(prop-2-enylamino)acetyl]amino]benzoic acid
CID 79280371
4-(but-3-enoylamino)-2-fluorobenzoic acid
CID 107792832
N-(4-acetamido-3-methylphenyl)-2-(prop-2-enylamino)acetamide
CID 79285856
(E)-3-[4-[[2-(prop-2-enylamino)acetyl]amino]phenyl]prop-2-enoic acid
CID 115342388
5-[(4-chlorophenyl)carbamoylamino]-2-fluorobenzoic acid
CID 60827610
N-(4-methoxy-3-methylphenyl)-2-(prop-2-enylamino)acetamide
CID 79280189

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[2-(prop-2-enylamino)acetyl]amino]benzoic acid?
The IUPAC name of 2-fluoro-5-[[2-(prop-2-enylamino)acetyl]amino]benzoic acid (CID 79285678) is 2-fluoro-5-[[2-(prop-2-enylamino)acetyl]amino]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[[2-(prop-2-enylamino)acetyl]amino]benzoic acid?
The canonical SMILES for 2-fluoro-5-[[2-(prop-2-enylamino)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-enylamino)acetyl]amino]benzoic acid?
The InChIKey is YUBBEYKNKJIHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O3/c1-2-5-14-7-11(16)15-8-3-4-10(13)9(6-8)12(17)18/h2-4,6,14H,1,5,7H2,(H,15,16)(H,17,18).
What are the key properties of 2-fluoro-5-[[2-(prop-2-enylamino)acetyl]amino]benzoic acid?
2-fluoro-5-[[2-(prop-2-enylamino)acetyl]amino]benzoic acid has a molecular weight of 252.24 g/mol, XLogP of 1.24, 6 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-enylamino)acetyl]amino]benzoic acid is sourced from PubChem (CID 79285678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).