4-acetyl-3,5-difluorobenzaldehyde

C9H6F2O2 — CID 170901914

IUPAC4-acetyl-3,5-difluorobenzaldehyde
SMILESCC(=O)c1c(F)cc(C=O)cc1F
InChIInChI=1S/C9H6F2O2/c1-5(13)9-7(10)2-6(4-12)3-8(9)11/h2-4H,1H3
InChIKeyMWUPRYYRFXFQJO-UHFFFAOYSA-N
MW184.14 g/mol
LogP1.98
Rot. Bonds2

About 4-acetyl-3,5-difluorobenzaldehyde

4-acetyl-3,5-difluorobenzaldehyde (PubChem CID 170901914) has the molecular formula C9H6F2O2 and a molecular weight of 184.14 g/mol. Its IUPAC name is 4-acetyl-3,5-difluorobenzaldehyde.

Molecular Properties

Compound Name4-acetyl-3,5-difluorobenzaldehyde
PubChem CID170901914
Molecular FormulaC9H6F2O2
Molecular Weight184.14 g/mol
Exact Mass184.03
IUPAC Name4-acetyl-3,5-difluorobenzaldehyde
SMILESCC(=O)c1c(F)cc(C=O)cc1F
InChIInChI=1S/C9H6F2O2/c1-5(13)9-7(10)2-6(4-12)3-8(9)11/h2-4H,1H3
InChIKeyMWUPRYYRFXFQJO-UHFFFAOYSA-N
XLogP1.98
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.14
LogP ≤ 51.98
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

3-fluoro-4-hydroxy-5-methylbenzaldehyde
CID 58240544
methyl 2,3-difluoro-5-formylbenzoate
CID 115021891
1-[4-[(dimethylamino)methyl]-2,6-difluorophenyl]ethanone
CID 122479981
1-(3,4,6-trifluoro-2-hydroxyphenyl)ethanone
CID 164772496
3,5-difluoro-4-methylsulfonylbenzaldehyde
CID 11499527
1-(2,6-difluoro-4-pyrimidin-2-ylphenyl)ethanone
CID 176577054
methyl 2-(2,6-difluoro-4-formylphenoxy)acetate
CID 79891826
4-(2-chloroacetyl)-3-fluoro-5-nitrobenzaldehyde
CID 171015734
1-[4-[2-(dimethylamino)ethyl]-2,6-difluorophenyl]ethanone
CID 122503474
tert-butyl N-(2,6-difluoro-4-formylphenyl)carbamate
CID 84805526
3-fluoro-4-methoxy-5-methylbenzaldehyde
CID 83827035
2-acetyl-5-fluoro-3-(trifluoromethyl)benzaldehyde
CID 171008550

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3,5-difluorobenzaldehyde?
The IUPAC name of 4-acetyl-3,5-difluorobenzaldehyde (CID 170901914) is 4-acetyl-3,5-difluorobenzaldehyde.
What is the SMILES notation for 4-acetyl-3,5-difluorobenzaldehyde?
The canonical SMILES for 4-acetyl-3,5-difluorobenzaldehyde is CC(=O)c1c(F)cc(C=O)cc1F.
What is the InChIKey of 4-acetyl-3,5-difluorobenzaldehyde?
The InChIKey is MWUPRYYRFXFQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F2O2/c1-5(13)9-7(10)2-6(4-12)3-8(9)11/h2-4H,1H3.
What are the key properties of 4-acetyl-3,5-difluorobenzaldehyde?
4-acetyl-3,5-difluorobenzaldehyde has a molecular weight of 184.14 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3,5-difluorobenzaldehyde is sourced from PubChem (CID 170901914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).