2-fluoro-6-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid

C13H12FNO4 — CID 107013925

IUPAC2-fluoro-6-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid
SMILESC#CCNC(=O)C(C)Oc1cccc(F)c1C(=O)O
InChIInChI=1S/C13H12FNO4/c1-3-7-15-12(16)8(2)19-10-6-4-5-9(14)11(10)13(17)18/h1,4-6,8H,7H2,2H3,(H,15,16)(H,17,18)
InChIKeyQQUHRJLLMVSBLS-UHFFFAOYSA-N
MW265.24 g/mol
LogP1.04
Rot. Bonds5

About 2-fluoro-6-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid

2-fluoro-6-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid (PubChem CID 107013925) has the molecular formula C13H12FNO4 and a molecular weight of 265.24 g/mol. Its IUPAC name is 2-fluoro-6-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name2-fluoro-6-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid
PubChem CID107013925
Molecular FormulaC13H12FNO4
Molecular Weight265.24 g/mol
Exact Mass265.08
IUPAC Name2-fluoro-6-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid
SMILESC#CCNC(=O)C(C)Oc1cccc(F)c1C(=O)O
InChIInChI=1S/C13H12FNO4/c1-3-7-15-12(16)8(2)19-10-6-4-5-9(14)11(10)13(17)18/h1,4-6,8H,7H2,2H3,(H,15,16)(H,17,18)
InChIKeyQQUHRJLLMVSBLS-UHFFFAOYSA-N
XLogP1.04
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-6-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 107013997
2-[2-(1-aminoethyl)phenoxy]-N-prop-2-ynylpropanamide
CID 60879566
2-(4-cyano-2-fluorophenoxy)-N-prop-2-ynylpropanamide
CID 113263499
2-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-N-prop-2-ynylpropanamide
CID 63368172
3-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxythiophene-2-carboxylic acid
CID 55200795
2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide
CID 30600780
2-fluoro-6-(1-hydrazinyl-1-oxopropan-2-yl)oxybenzamide
CID 63571062
2-[2-(aminomethyl)-3-fluorophenoxy]-N-(2-methylpropyl)propanamide
CID 43609241
4-methoxy-3-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid
CID 79726276
3-chloro-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid
CID 61320366
2-[2-(2-aminobutyl)-3-chlorophenoxy]-N-prop-2-ynylpropanamide
CID 114322096
2-[2-[(cyclopropylamino)methyl]phenoxy]-N-prop-2-ynylpropanamide
CID 60883292

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid?
The IUPAC name of 2-fluoro-6-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid (CID 107013925) is 2-fluoro-6-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid.
What is the SMILES notation for 2-fluoro-6-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid?
The canonical SMILES for 2-fluoro-6-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid is C#CCNC(=O)C(C)Oc1cccc(F)c1C(=O)O.
What is the InChIKey of 2-fluoro-6-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid?
The InChIKey is QQUHRJLLMVSBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO4/c1-3-7-15-12(16)8(2)19-10-6-4-5-9(14)11(10)13(17)18/h1,4-6,8H,7H2,2H3,(H,15,16)(H,17,18).
What are the key properties of 2-fluoro-6-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid?
2-fluoro-6-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid has a molecular weight of 265.24 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid is sourced from PubChem (CID 107013925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).