5-acetyl-4-fluoro-2-methylbenzaldehyde

C10H9FO2 — CID 171010251

IUPAC5-acetyl-4-fluoro-2-methylbenzaldehyde
SMILESCC(=O)c1cc(C=O)c(C)cc1F
InChIInChI=1S/C10H9FO2/c1-6-3-10(11)9(7(2)13)4-8(6)5-12/h3-5H,1-2H3
InChIKeyVBFRFKSEGNIYBK-UHFFFAOYSA-N
MW180.18 g/mol
LogP2.15
Rot. Bonds2

About 5-acetyl-4-fluoro-2-methylbenzaldehyde

5-acetyl-4-fluoro-2-methylbenzaldehyde (PubChem CID 171010251) has the molecular formula C10H9FO2 and a molecular weight of 180.18 g/mol. Its IUPAC name is 5-acetyl-4-fluoro-2-methylbenzaldehyde.

Molecular Properties

Compound Name5-acetyl-4-fluoro-2-methylbenzaldehyde
PubChem CID171010251
Molecular FormulaC10H9FO2
Molecular Weight180.18 g/mol
Exact Mass180.06
IUPAC Name5-acetyl-4-fluoro-2-methylbenzaldehyde
SMILESCC(=O)c1cc(C=O)c(C)cc1F
InChIInChI=1S/C10H9FO2/c1-6-3-10(11)9(7(2)13)4-8(6)5-12/h3-5H,1-2H3
InChIKeyVBFRFKSEGNIYBK-UHFFFAOYSA-N
XLogP2.15
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.18
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-5-formyl-4-methylbenzoic acid
CID 115016078
5-acetyl-4-methoxy-2-methylbenzaldehyde
CID 171022024
5-acetyl-4-fluoro-2-methoxybenzaldehyde
CID 171009098
methyl 2-fluoro-4-formyl-5-methylbenzoate
CID 90317126
2-acetyl-4-formyl-5-methylbenzonitrile
CID 171016667
4-acetyl-5-(difluoromethoxy)-2-methylbenzaldehyde
CID 171032064
1-(4-ethenyl-2,5-difluorophenyl)ethanone
CID 142110375
1-(2-fluoro-4-iodo-5-methylphenyl)ethanone
CID 171022676
2,4-difluoro-5-formylbenzoic acid
CID 53405251
4-acetyl-2-(difluoromethyl)-5-methylbenzaldehyde
CID 171032596
1-(5-ethyl-4-fluoro-2-methylphenyl)ethanone
CID 117278348
4-formyl-2-hydroxy-5-methylbenzoic acid
CID 170993830

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-fluoro-2-methylbenzaldehyde?
The IUPAC name of 5-acetyl-4-fluoro-2-methylbenzaldehyde (CID 171010251) is 5-acetyl-4-fluoro-2-methylbenzaldehyde.
What is the SMILES notation for 5-acetyl-4-fluoro-2-methylbenzaldehyde?
The canonical SMILES for 5-acetyl-4-fluoro-2-methylbenzaldehyde is CC(=O)c1cc(C=O)c(C)cc1F.
What is the InChIKey of 5-acetyl-4-fluoro-2-methylbenzaldehyde?
The InChIKey is VBFRFKSEGNIYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FO2/c1-6-3-10(11)9(7(2)13)4-8(6)5-12/h3-5H,1-2H3.
What are the key properties of 5-acetyl-4-fluoro-2-methylbenzaldehyde?
5-acetyl-4-fluoro-2-methylbenzaldehyde has a molecular weight of 180.18 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-fluoro-2-methylbenzaldehyde is sourced from PubChem (CID 171010251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).