3-fluoro-4-(3-hydroxyprop-1-ynyl)benzoic acid

C10H7FO3 — CID 169485195

IUPAC3-fluoro-4-(3-hydroxyprop-1-ynyl)benzoic acid
SMILESO=C(O)c1ccc(C#CCO)c(F)c1
InChIInChI=1S/C10H7FO3/c11-9-6-8(10(13)14)4-3-7(9)2-1-5-12/h3-4,6,12H,5H2,(H,13,14)
InChIKeyRQNYAXBEBAGEJS-UHFFFAOYSA-N
MW194.16 g/mol
LogP0.87
Rot. Bonds1

About 3-fluoro-4-(3-hydroxyprop-1-ynyl)benzoic acid

3-fluoro-4-(3-hydroxyprop-1-ynyl)benzoic acid (PubChem CID 169485195) has the molecular formula C10H7FO3 and a molecular weight of 194.16 g/mol. Its IUPAC name is 3-fluoro-4-(3-hydroxyprop-1-ynyl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-(3-hydroxyprop-1-ynyl)benzoic acid
PubChem CID169485195
Molecular FormulaC10H7FO3
Molecular Weight194.16 g/mol
Exact Mass194.04
IUPAC Name3-fluoro-4-(3-hydroxyprop-1-ynyl)benzoic acid
SMILESO=C(O)c1ccc(C#CCO)c(F)c1
InChIInChI=1S/C10H7FO3/c11-9-6-8(10(13)14)4-3-7(9)2-1-5-12/h3-4,6,12H,5H2,(H,13,14)
InChIKeyRQNYAXBEBAGEJS-UHFFFAOYSA-N
XLogP0.87
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.16
LogP ≤ 50.87
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

N-cyclobutyl-3-fluoro-4-(3-hydroxyprop-1-ynyl)benzamide
CID 62414632
4-chloro-3-(3-hydroxyprop-1-ynyl)benzoic acid
CID 143783959
4-chloro-3-(3-hydroxyprop-1-ynyl)benzoic acid;ethane
CID 143783958
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1-methylcyclopentyl)benzamide
CID 64686483
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methylcyclopentyl)benzamide
CID 114550641
[(2S,6R)-2,6-dimethylpiperidin-1-yl]-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 104968273
[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102786921
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(5-oxopyrrolidin-3-yl)benzamide
CID 106197528
3-fluoro-N-hexan-2-yl-4-(3-hydroxyprop-1-ynyl)benzamide
CID 62200463
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxypropyl)benzamide
CID 102700170
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 106021758
N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-3,3-dimethylbutanamide
CID 65434100

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(3-hydroxyprop-1-ynyl)benzoic acid?
The IUPAC name of 3-fluoro-4-(3-hydroxyprop-1-ynyl)benzoic acid (CID 169485195) is 3-fluoro-4-(3-hydroxyprop-1-ynyl)benzoic acid.
What is the SMILES notation for 3-fluoro-4-(3-hydroxyprop-1-ynyl)benzoic acid?
The canonical SMILES for 3-fluoro-4-(3-hydroxyprop-1-ynyl)benzoic acid is O=C(O)c1ccc(C#CCO)c(F)c1.
What is the InChIKey of 3-fluoro-4-(3-hydroxyprop-1-ynyl)benzoic acid?
The InChIKey is RQNYAXBEBAGEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FO3/c11-9-6-8(10(13)14)4-3-7(9)2-1-5-12/h3-4,6,12H,5H2,(H,13,14).
What are the key properties of 3-fluoro-4-(3-hydroxyprop-1-ynyl)benzoic acid?
3-fluoro-4-(3-hydroxyprop-1-ynyl)benzoic acid has a molecular weight of 194.16 g/mol, XLogP of 0.87, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(3-hydroxyprop-1-ynyl)benzoic acid is sourced from PubChem (CID 169485195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).