3-fluoro-5-(3-hydroxyprop-1-ynyl)benzaldehyde

C10H7FO2 — CID 169484936

IUPAC3-fluoro-5-(3-hydroxyprop-1-ynyl)benzaldehyde
SMILESO=Cc1cc(F)cc(C#CCO)c1
InChIInChI=1S/C10H7FO2/c11-10-5-8(2-1-3-12)4-9(6-10)7-13/h4-7,12H,3H2
InChIKeyRUUDKFYJYVBZCK-UHFFFAOYSA-N
MW178.16 g/mol
LogP0.98
Rot. Bonds1

About 3-fluoro-5-(3-hydroxyprop-1-ynyl)benzaldehyde

3-fluoro-5-(3-hydroxyprop-1-ynyl)benzaldehyde (PubChem CID 169484936) has the molecular formula C10H7FO2 and a molecular weight of 178.16 g/mol. Its IUPAC name is 3-fluoro-5-(3-hydroxyprop-1-ynyl)benzaldehyde.

Molecular Properties

Compound Name3-fluoro-5-(3-hydroxyprop-1-ynyl)benzaldehyde
PubChem CID169484936
Molecular FormulaC10H7FO2
Molecular Weight178.16 g/mol
Exact Mass178.04
IUPAC Name3-fluoro-5-(3-hydroxyprop-1-ynyl)benzaldehyde
SMILESO=Cc1cc(F)cc(C#CCO)c1
InChIInChI=1S/C10H7FO2/c11-10-5-8(2-1-3-12)4-9(6-10)7-13/h4-7,12H,3H2
InChIKeyRUUDKFYJYVBZCK-UHFFFAOYSA-N
XLogP0.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.16
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(3-hydroxyprop-1-ynyl)benzaldehyde?
The IUPAC name of 3-fluoro-5-(3-hydroxyprop-1-ynyl)benzaldehyde (CID 169484936) is 3-fluoro-5-(3-hydroxyprop-1-ynyl)benzaldehyde.
What is the SMILES notation for 3-fluoro-5-(3-hydroxyprop-1-ynyl)benzaldehyde?
The canonical SMILES for 3-fluoro-5-(3-hydroxyprop-1-ynyl)benzaldehyde is O=Cc1cc(F)cc(C#CCO)c1.
What is the InChIKey of 3-fluoro-5-(3-hydroxyprop-1-ynyl)benzaldehyde?
The InChIKey is RUUDKFYJYVBZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FO2/c11-10-5-8(2-1-3-12)4-9(6-10)7-13/h4-7,12H,3H2.
What are the key properties of 3-fluoro-5-(3-hydroxyprop-1-ynyl)benzaldehyde?
3-fluoro-5-(3-hydroxyprop-1-ynyl)benzaldehyde has a molecular weight of 178.16 g/mol, XLogP of 0.98, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(3-hydroxyprop-1-ynyl)benzaldehyde is sourced from PubChem (CID 169484936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).