5-fluoro-2-(1-oxopropan-2-yl)benzaldehyde

C10H9FO2 — CID 134639432

IUPAC5-fluoro-2-(1-oxopropan-2-yl)benzaldehyde
SMILESCC(C=O)c1ccc(F)cc1C=O
InChIInChI=1S/C10H9FO2/c1-7(5-12)10-3-2-9(11)4-8(10)6-13/h2-7H,1H3
InChIKeyYVFDMYGLGZVSKZ-UHFFFAOYSA-N
MW180.18 g/mol
LogP1.94
Rot. Bonds3

About 5-fluoro-2-(1-oxopropan-2-yl)benzaldehyde

5-fluoro-2-(1-oxopropan-2-yl)benzaldehyde (PubChem CID 134639432) has the molecular formula C10H9FO2 and a molecular weight of 180.18 g/mol. Its IUPAC name is 5-fluoro-2-(1-oxopropan-2-yl)benzaldehyde.

Molecular Properties

Compound Name5-fluoro-2-(1-oxopropan-2-yl)benzaldehyde
PubChem CID134639432
Molecular FormulaC10H9FO2
Molecular Weight180.18 g/mol
Exact Mass180.06
IUPAC Name5-fluoro-2-(1-oxopropan-2-yl)benzaldehyde
SMILESCC(C=O)c1ccc(F)cc1C=O
InChIInChI=1S/C10H9FO2/c1-7(5-12)10-3-2-9(11)4-8(10)6-13/h2-7H,1H3
InChIKeyYVFDMYGLGZVSKZ-UHFFFAOYSA-N
XLogP1.94
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.18
LogP ≤ 51.94
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 5-fluoro-2-(1-oxopropan-2-yl)benzaldehyde?
The IUPAC name of 5-fluoro-2-(1-oxopropan-2-yl)benzaldehyde (CID 134639432) is 5-fluoro-2-(1-oxopropan-2-yl)benzaldehyde.
What is the SMILES notation for 5-fluoro-2-(1-oxopropan-2-yl)benzaldehyde?
The canonical SMILES for 5-fluoro-2-(1-oxopropan-2-yl)benzaldehyde is CC(C=O)c1ccc(F)cc1C=O.
What is the InChIKey of 5-fluoro-2-(1-oxopropan-2-yl)benzaldehyde?
The InChIKey is YVFDMYGLGZVSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FO2/c1-7(5-12)10-3-2-9(11)4-8(10)6-13/h2-7H,1H3.
What are the key properties of 5-fluoro-2-(1-oxopropan-2-yl)benzaldehyde?
5-fluoro-2-(1-oxopropan-2-yl)benzaldehyde has a molecular weight of 180.18 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(1-oxopropan-2-yl)benzaldehyde is sourced from PubChem (CID 134639432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).