4-(4-fluorophenyl)-4-oxobutanal

C10H9FO2 — CID 14069333

IUPAC4-(4-fluorophenyl)-4-oxobutanal
SMILESO=CCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C10H9FO2/c11-9-5-3-8(4-6-9)10(13)2-1-7-12/h3-7H,1-2H2
InChIKeyIUPCCVUTZAKOGW-UHFFFAOYSA-N
MW180.18 g/mol
LogP1.99
Rot. Bonds4

About 4-(4-fluorophenyl)-4-oxobutanal

4-(4-fluorophenyl)-4-oxobutanal (PubChem CID 14069333) has the molecular formula C10H9FO2 and a molecular weight of 180.18 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-4-oxobutanal.

Molecular Properties

Compound Name4-(4-fluorophenyl)-4-oxobutanal
PubChem CID14069333
Molecular FormulaC10H9FO2
Molecular Weight180.18 g/mol
Exact Mass180.06
IUPAC Name4-(4-fluorophenyl)-4-oxobutanal
SMILESO=CCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C10H9FO2/c11-9-5-3-8(4-6-9)10(13)2-1-7-12/h3-7H,1-2H2
InChIKeyIUPCCVUTZAKOGW-UHFFFAOYSA-N
XLogP1.99
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.18
LogP ≤ 51.99
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-(4-fluorophenyl)-4-oxobutanal?
The IUPAC name of 4-(4-fluorophenyl)-4-oxobutanal (CID 14069333) is 4-(4-fluorophenyl)-4-oxobutanal.
What is the SMILES notation for 4-(4-fluorophenyl)-4-oxobutanal?
The canonical SMILES for 4-(4-fluorophenyl)-4-oxobutanal is O=CCCC(=O)c1ccc(F)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-4-oxobutanal?
The InChIKey is IUPCCVUTZAKOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FO2/c11-9-5-3-8(4-6-9)10(13)2-1-7-12/h3-7H,1-2H2.
What are the key properties of 4-(4-fluorophenyl)-4-oxobutanal?
4-(4-fluorophenyl)-4-oxobutanal has a molecular weight of 180.18 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-4-oxobutanal is sourced from PubChem (CID 14069333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).