4-[2-fluoro-4-(3-oxopropyl)phenyl]benzaldehyde

C16H13FO2 — CID 145122990

IUPAC4-[2-fluoro-4-(3-oxopropyl)phenyl]benzaldehyde
SMILESO=CCCc1ccc(-c2ccc(C=O)cc2)c(F)c1
InChIInChI=1S/C16H13FO2/c17-16-10-12(2-1-9-18)5-8-15(16)14-6-3-13(11-19)4-7-14/h3-11H,1-2H2
InChIKeyRLFMZKWKQSLPDG-UHFFFAOYSA-N
MW256.28 g/mol
LogP3.44
Rot. Bonds5

About 4-[2-fluoro-4-(3-oxopropyl)phenyl]benzaldehyde

4-[2-fluoro-4-(3-oxopropyl)phenyl]benzaldehyde (PubChem CID 145122990) has the molecular formula C16H13FO2 and a molecular weight of 256.28 g/mol. Its IUPAC name is 4-[2-fluoro-4-(3-oxopropyl)phenyl]benzaldehyde.

Molecular Properties

Compound Name4-[2-fluoro-4-(3-oxopropyl)phenyl]benzaldehyde
PubChem CID145122990
Molecular FormulaC16H13FO2
Molecular Weight256.28 g/mol
Exact Mass256.09
IUPAC Name4-[2-fluoro-4-(3-oxopropyl)phenyl]benzaldehyde
SMILESO=CCCc1ccc(-c2ccc(C=O)cc2)c(F)c1
InChIInChI=1S/C16H13FO2/c17-16-10-12(2-1-9-18)5-8-15(16)14-6-3-13(11-19)4-7-14/h3-11H,1-2H2
InChIKeyRLFMZKWKQSLPDG-UHFFFAOYSA-N
XLogP3.44
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-(3-oxopropyl)phenyl]benzaldehyde?
The IUPAC name of 4-[2-fluoro-4-(3-oxopropyl)phenyl]benzaldehyde (CID 145122990) is 4-[2-fluoro-4-(3-oxopropyl)phenyl]benzaldehyde.
What is the SMILES notation for 4-[2-fluoro-4-(3-oxopropyl)phenyl]benzaldehyde?
The canonical SMILES for 4-[2-fluoro-4-(3-oxopropyl)phenyl]benzaldehyde is O=CCCc1ccc(-c2ccc(C=O)cc2)c(F)c1.
What is the InChIKey of 4-[2-fluoro-4-(3-oxopropyl)phenyl]benzaldehyde?
The InChIKey is RLFMZKWKQSLPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FO2/c17-16-10-12(2-1-9-18)5-8-15(16)14-6-3-13(11-19)4-7-14/h3-11H,1-2H2.
What are the key properties of 4-[2-fluoro-4-(3-oxopropyl)phenyl]benzaldehyde?
4-[2-fluoro-4-(3-oxopropyl)phenyl]benzaldehyde has a molecular weight of 256.28 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-4-(3-oxopropyl)phenyl]benzaldehyde is sourced from PubChem (CID 145122990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).