2-[1-fluoro-1-(oxan-4-yl)ethyl]benzaldehyde

C14H17FO2 — CID 115041440

IUPAC2-[1-fluoro-1-(oxan-4-yl)ethyl]benzaldehyde
SMILESCC(F)(c1ccccc1C=O)C1CCOCC1
InChIInChI=1S/C14H17FO2/c1-14(15,12-6-8-17-9-7-12)13-5-3-2-4-11(13)10-16/h2-5,10,12H,6-9H2,1H3
InChIKeyYKMOSENUZJACOA-UHFFFAOYSA-N
MW236.29 g/mol
LogP3.11
Rot. Bonds3

About 2-[1-fluoro-1-(oxan-4-yl)ethyl]benzaldehyde

2-[1-fluoro-1-(oxan-4-yl)ethyl]benzaldehyde (PubChem CID 115041440) has the molecular formula C14H17FO2 and a molecular weight of 236.29 g/mol. Its IUPAC name is 2-[1-fluoro-1-(oxan-4-yl)ethyl]benzaldehyde.

Molecular Properties

Compound Name2-[1-fluoro-1-(oxan-4-yl)ethyl]benzaldehyde
PubChem CID115041440
Molecular FormulaC14H17FO2
Molecular Weight236.29 g/mol
Exact Mass236.12
IUPAC Name2-[1-fluoro-1-(oxan-4-yl)ethyl]benzaldehyde
SMILESCC(F)(c1ccccc1C=O)C1CCOCC1
InChIInChI=1S/C14H17FO2/c1-14(15,12-6-8-17-9-7-12)13-5-3-2-4-11(13)10-16/h2-5,10,12H,6-9H2,1H3
InChIKeyYKMOSENUZJACOA-UHFFFAOYSA-N
XLogP3.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[1-fluoro-1-(oxan-4-yl)ethyl]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 2-[1-fluoro-1-(oxan-4-yl)ethyl]benzaldehyde?
The IUPAC name of 2-[1-fluoro-1-(oxan-4-yl)ethyl]benzaldehyde (CID 115041440) is 2-[1-fluoro-1-(oxan-4-yl)ethyl]benzaldehyde.
What is the SMILES notation for 2-[1-fluoro-1-(oxan-4-yl)ethyl]benzaldehyde?
The canonical SMILES for 2-[1-fluoro-1-(oxan-4-yl)ethyl]benzaldehyde is CC(F)(c1ccccc1C=O)C1CCOCC1.
What is the InChIKey of 2-[1-fluoro-1-(oxan-4-yl)ethyl]benzaldehyde?
The InChIKey is YKMOSENUZJACOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO2/c1-14(15,12-6-8-17-9-7-12)13-5-3-2-4-11(13)10-16/h2-5,10,12H,6-9H2,1H3.
What are the key properties of 2-[1-fluoro-1-(oxan-4-yl)ethyl]benzaldehyde?
2-[1-fluoro-1-(oxan-4-yl)ethyl]benzaldehyde has a molecular weight of 236.29 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-fluoro-1-(oxan-4-yl)ethyl]benzaldehyde is sourced from PubChem (CID 115041440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).