2-fluoro-6-(prop-2-ynylamino)benzoic acid

C10H8FNO2 — CID 79522669

IUPAC2-fluoro-6-(prop-2-ynylamino)benzoic acid
SMILESC#CCNc1cccc(F)c1C(=O)O
InChIInChI=1S/C10H8FNO2/c1-2-6-12-8-5-3-4-7(11)9(8)10(13)14/h1,3-5,12H,6H2,(H,13,14)
InChIKeyOSKRQYJNMBJTTE-UHFFFAOYSA-N
MW193.18 g/mol
LogP1.57
Rot. Bonds3

About 2-fluoro-6-(prop-2-ynylamino)benzoic acid

2-fluoro-6-(prop-2-ynylamino)benzoic acid (PubChem CID 79522669) has the molecular formula C10H8FNO2 and a molecular weight of 193.18 g/mol. Its IUPAC name is 2-fluoro-6-(prop-2-ynylamino)benzoic acid.

Molecular Properties

Compound Name2-fluoro-6-(prop-2-ynylamino)benzoic acid
PubChem CID79522669
Molecular FormulaC10H8FNO2
Molecular Weight193.18 g/mol
Exact Mass193.05
IUPAC Name2-fluoro-6-(prop-2-ynylamino)benzoic acid
SMILESC#CCNc1cccc(F)c1C(=O)O
InChIInChI=1S/C10H8FNO2/c1-2-6-12-8-5-3-4-7(11)9(8)10(13)14/h1,3-5,12H,6H2,(H,13,14)
InChIKeyOSKRQYJNMBJTTE-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-fluoro-6-(propylamino)benzoic acid
CID 79522268
2-fluoro-6-[(4-methylphenyl)methylamino]benzoic acid
CID 79522270
2-[2-(dimethylamino)propylamino]-6-fluorobenzoic acid
CID 79522672
2-fluoro-6-[(3-fluorophenyl)methylamino]benzoic acid
CID 79522747
2-fluoro-6-(2-piperidin-1-ylpropylamino)benzoic acid
CID 79522274
2-fluoro-6-(3-methylsulfonylpropylamino)benzoic acid
CID 79522433
5-fluoro-2-(prop-2-ynylamino)benzoic acid
CID 63674509
2-fluoro-6-(pyridin-4-ylmethylamino)benzoic acid
CID 58989809
2-fluoro-6-[2-(4-fluorophenyl)ethylamino]benzoic acid
CID 79521946
2-fluoro-6-[(1-methylpiperidin-3-yl)methylamino]benzoic acid
CID 79522921
2-fluoro-6-[2-(2-hydroxyethoxy)ethylamino]benzoic acid
CID 79523169
2-[(4,5-dimethylthiophen-2-yl)methylamino]-6-fluorobenzoic acid
CID 79511756

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(prop-2-ynylamino)benzoic acid?
The IUPAC name of 2-fluoro-6-(prop-2-ynylamino)benzoic acid (CID 79522669) is 2-fluoro-6-(prop-2-ynylamino)benzoic acid.
What is the SMILES notation for 2-fluoro-6-(prop-2-ynylamino)benzoic acid?
The canonical SMILES for 2-fluoro-6-(prop-2-ynylamino)benzoic acid is C#CCNc1cccc(F)c1C(=O)O.
What is the InChIKey of 2-fluoro-6-(prop-2-ynylamino)benzoic acid?
The InChIKey is OSKRQYJNMBJTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FNO2/c1-2-6-12-8-5-3-4-7(11)9(8)10(13)14/h1,3-5,12H,6H2,(H,13,14).
What are the key properties of 2-fluoro-6-(prop-2-ynylamino)benzoic acid?
2-fluoro-6-(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 2-fluoro-6-(prop-2-ynylamino)benzoic acid is sourced from PubChem (CID 79522669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).