benzoic acid;4-fluorobenzaldehyde

C14H11FO3 — CID 159074063

IUPACbenzoic acid;4-fluorobenzaldehyde
SMILESO=C(O)c1ccccc1.O=Cc1ccc(F)cc1
InChIInChI=1S/C7H5FO.C7H6O2/c8-7-3-1-6(5-9)2-4-7;8-7(9)6-4-2-1-3-5-6/h1-5H;1-5H,(H,8,9)
InChIKeyKAALBBBAHDGEKZ-UHFFFAOYSA-N
MW246.24 g/mol
LogP3.02
Rot. Bonds2

About benzoic acid;4-fluorobenzaldehyde

benzoic acid;4-fluorobenzaldehyde (PubChem CID 159074063) has the molecular formula C14H11FO3 and a molecular weight of 246.24 g/mol. Its IUPAC name is benzoic acid;4-fluorobenzaldehyde.

Molecular Properties

Compound Namebenzoic acid;4-fluorobenzaldehyde
PubChem CID159074063
Molecular FormulaC14H11FO3
Molecular Weight246.24 g/mol
Exact Mass246.07
IUPAC Namebenzoic acid;4-fluorobenzaldehyde
SMILESO=C(O)c1ccccc1.O=Cc1ccc(F)cc1
InChIInChI=1S/C7H5FO.C7H6O2/c8-7-3-1-6(5-9)2-4-7;8-7(9)6-4-2-1-3-5-6/h1-5H;1-5H,(H,8,9)
InChIKeyKAALBBBAHDGEKZ-UHFFFAOYSA-N
XLogP3.02
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 53.02
H-Bond Donors ≤ 51
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 benzoic acid;4-fluorobenzaldehyde?
The IUPAC name of benzoic acid;4-fluorobenzaldehyde (CID 159074063) is benzoic acid;4-fluorobenzaldehyde.
What is the SMILES notation for benzoic acid;4-fluorobenzaldehyde?
The canonical SMILES for benzoic acid;4-fluorobenzaldehyde is O=C(O)c1ccccc1.O=Cc1ccc(F)cc1.
What is the InChIKey of benzoic acid;4-fluorobenzaldehyde?
The InChIKey is KAALBBBAHDGEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5FO.C7H6O2/c8-7-3-1-6(5-9)2-4-7;8-7(9)6-4-2-1-3-5-6/h1-5H;1-5H,(H,8,9).
What are the key properties of benzoic acid;4-fluorobenzaldehyde?
benzoic acid;4-fluorobenzaldehyde has a molecular weight of 246.24 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;4-fluorobenzaldehyde is sourced from PubChem (CID 159074063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).