3-fluoro-5-(2-hydroxy-2-methylbutoxy)benzaldehyde

C12H15FO3 — CID 114494039

IUPAC3-fluoro-5-(2-hydroxy-2-methylbutoxy)benzaldehyde
SMILESCCC(C)(O)COc1cc(F)cc(C=O)c1
InChIInChI=1S/C12H15FO3/c1-3-12(2,15)8-16-11-5-9(7-14)4-10(13)6-11/h4-7,15H,3,8H2,1-2H3
InChIKeyOWYCIFOPHABGHE-UHFFFAOYSA-N
MW226.25 g/mol
LogP2.18
Rot. Bonds5

About 3-fluoro-5-(2-hydroxy-2-methylbutoxy)benzaldehyde

3-fluoro-5-(2-hydroxy-2-methylbutoxy)benzaldehyde (PubChem CID 114494039) has the molecular formula C12H15FO3 and a molecular weight of 226.25 g/mol. Its IUPAC name is 3-fluoro-5-(2-hydroxy-2-methylbutoxy)benzaldehyde.

Molecular Properties

Compound Name3-fluoro-5-(2-hydroxy-2-methylbutoxy)benzaldehyde
PubChem CID114494039
Molecular FormulaC12H15FO3
Molecular Weight226.25 g/mol
Exact Mass226.10
IUPAC Name3-fluoro-5-(2-hydroxy-2-methylbutoxy)benzaldehyde
SMILESCCC(C)(O)COc1cc(F)cc(C=O)c1
InChIInChI=1S/C12H15FO3/c1-3-12(2,15)8-16-11-5-9(7-14)4-10(13)6-11/h4-7,15H,3,8H2,1-2H3
InChIKeyOWYCIFOPHABGHE-UHFFFAOYSA-N
XLogP2.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-fluoro-5-(2-hydroxy-2-methylbutoxy)benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(2-hydroxy-2-methylbutoxy)benzaldehyde?
The IUPAC name of 3-fluoro-5-(2-hydroxy-2-methylbutoxy)benzaldehyde (CID 114494039) is 3-fluoro-5-(2-hydroxy-2-methylbutoxy)benzaldehyde.
What is the SMILES notation for 3-fluoro-5-(2-hydroxy-2-methylbutoxy)benzaldehyde?
The canonical SMILES for 3-fluoro-5-(2-hydroxy-2-methylbutoxy)benzaldehyde is CCC(C)(O)COc1cc(F)cc(C=O)c1.
What is the InChIKey of 3-fluoro-5-(2-hydroxy-2-methylbutoxy)benzaldehyde?
The InChIKey is OWYCIFOPHABGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO3/c1-3-12(2,15)8-16-11-5-9(7-14)4-10(13)6-11/h4-7,15H,3,8H2,1-2H3.
What are the key properties of 3-fluoro-5-(2-hydroxy-2-methylbutoxy)benzaldehyde?
3-fluoro-5-(2-hydroxy-2-methylbutoxy)benzaldehyde has a molecular weight of 226.25 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(2-hydroxy-2-methylbutoxy)benzaldehyde is sourced from PubChem (CID 114494039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).