5-fluoro-2-(prop-2-ynylamino)benzoic acid

C10H8FNO2 — CID 63674509

IUPAC5-fluoro-2-(prop-2-ynylamino)benzoic acid
SMILESC#CCNc1ccc(F)cc1C(=O)O
InChIInChI=1S/C10H8FNO2/c1-2-5-12-9-4-3-7(11)6-8(9)10(13)14/h1,3-4,6,12H,5H2,(H,13,14)
InChIKeyHSJPIIJVLZHTIM-UHFFFAOYSA-N
MW193.18 g/mol
LogP1.57
Rot. Bonds3

About 5-fluoro-2-(prop-2-ynylamino)benzoic acid

5-fluoro-2-(prop-2-ynylamino)benzoic acid (PubChem CID 63674509) has the molecular formula C10H8FNO2 and a molecular weight of 193.18 g/mol. Its IUPAC name is 5-fluoro-2-(prop-2-ynylamino)benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-(prop-2-ynylamino)benzoic acid
PubChem CID63674509
Molecular FormulaC10H8FNO2
Molecular Weight193.18 g/mol
Exact Mass193.05
IUPAC Name5-fluoro-2-(prop-2-ynylamino)benzoic acid
SMILESC#CCNc1ccc(F)cc1C(=O)O
InChIInChI=1S/C10H8FNO2/c1-2-5-12-9-4-3-7(11)6-8(9)10(13)14/h1,3-4,6,12H,5H2,(H,13,14)
InChIKeyHSJPIIJVLZHTIM-UHFFFAOYSA-N
XLogP1.57
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.18
LogP ≤ 51.57
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-(2,2-dimethylpropylamino)-5-fluorobenzoic acid
CID 63675024
5-fluoro-2-(2-prop-2-ynylsulfanylethylamino)benzoic acid
CID 106433280
5-dimethylphosphoryl-2-(prop-2-ynylamino)benzoic acid;hydrochloride
CID 171478826
5-fluoro-2-(3-methylbut-2-enylamino)benzoic acid
CID 106197911
5-fluoro-2-(prop-2-enylamino)benzoic acid
CID 63674508
5-fluoro-2-[(4-methylphenyl)methylamino]benzoic acid
CID 63673662
5-fluoro-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104765923
5-fluoro-2-(4-methylpentylamino)benzoic acid
CID 63672827
5-fluoro-2-(4-hydroxypentylamino)benzoic acid
CID 106137596
2-fluoro-6-(prop-2-ynylamino)benzoic acid
CID 79522669
5-fluoro-2-[(1-propylcyclopropyl)methylamino]benzoic acid
CID 114102030
5-fluoro-2-methyl-N-prop-2-ynylaniline
CID 60679305

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(prop-2-ynylamino)benzoic acid?
The IUPAC name of 5-fluoro-2-(prop-2-ynylamino)benzoic acid (CID 63674509) is 5-fluoro-2-(prop-2-ynylamino)benzoic acid.
What is the SMILES notation for 5-fluoro-2-(prop-2-ynylamino)benzoic acid?
The canonical SMILES for 5-fluoro-2-(prop-2-ynylamino)benzoic acid is C#CCNc1ccc(F)cc1C(=O)O.
What is the InChIKey of 5-fluoro-2-(prop-2-ynylamino)benzoic acid?
The InChIKey is HSJPIIJVLZHTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FNO2/c1-2-5-12-9-4-3-7(11)6-8(9)10(13)14/h1,3-4,6,12H,5H2,(H,13,14).
What are the key properties of 5-fluoro-2-(prop-2-ynylamino)benzoic acid?
5-fluoro-2-(prop-2-ynylamino)benzoic acid has a molecular weight of 193.18 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(prop-2-ynylamino)benzoic acid is sourced from PubChem (CID 63674509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).