3-(3,5-difluorophenyl)-3-oxopropanal

C9H6F2O2 — CID 55268214

IUPAC3-(3,5-difluorophenyl)-3-oxopropanal
SMILESO=CCC(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C9H6F2O2/c10-7-3-6(4-8(11)5-7)9(13)1-2-12/h2-5H,1H2
InChIKeyHVOSQHRSGSPRCG-UHFFFAOYSA-N
MW184.14 g/mol
LogP1.74
Rot. Bonds3

About 3-(3,5-difluorophenyl)-3-oxopropanal

3-(3,5-difluorophenyl)-3-oxopropanal (PubChem CID 55268214) has the molecular formula C9H6F2O2 and a molecular weight of 184.14 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-3-oxopropanal.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)-3-oxopropanal
PubChem CID55268214
Molecular FormulaC9H6F2O2
Molecular Weight184.14 g/mol
Exact Mass184.03
IUPAC Name3-(3,5-difluorophenyl)-3-oxopropanal
SMILESO=CCC(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C9H6F2O2/c10-7-3-6(4-8(11)5-7)9(13)1-2-12/h2-5H,1H2
InChIKeyHVOSQHRSGSPRCG-UHFFFAOYSA-N
XLogP1.74
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.14
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(2,5-difluorophenyl)-3-oxopropanal
CID 43114709
bis(3,5-difluorophenyl)methanone
CID 2760569
1-(3,5-difluorophenyl)-3-(ethylamino)propan-1-one
CID 116565909
3-(3-hydroxyphenyl)-3-oxopropanal
CID 115012898
methyl 3-(3,5-difluorophenyl)-3-oxopropanoate
CID 69051625
2-(cyclopropylmethylamino)-1-(3,5-difluorophenyl)ethanone
CID 116557749
3-oxo-3-[4-(trifluoromethyl)phenyl]propanal
CID 43114751
sodium;hydride;3-oxo-3-phenylpropanal
CID 173206962
1-(3,5-difluorophenyl)-2-(4-methylphenyl)ethanone
CID 54980088
2-(4-bromophenyl)-1-(3,5-difluorophenyl)ethanone
CID 61055894
1-(3,5-difluorophenyl)-4-methoxybutan-1-one
CID 62619901
3-(4-fluoro-2-methoxyphenyl)-3-oxopropanal
CID 55262322

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-3-oxopropanal?
The IUPAC name of 3-(3,5-difluorophenyl)-3-oxopropanal (CID 55268214) is 3-(3,5-difluorophenyl)-3-oxopropanal.
What is the SMILES notation for 3-(3,5-difluorophenyl)-3-oxopropanal?
The canonical SMILES for 3-(3,5-difluorophenyl)-3-oxopropanal is O=CCC(=O)c1cc(F)cc(F)c1.
What is the InChIKey of 3-(3,5-difluorophenyl)-3-oxopropanal?
The InChIKey is HVOSQHRSGSPRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F2O2/c10-7-3-6(4-8(11)5-7)9(13)1-2-12/h2-5H,1H2.
What are the key properties of 3-(3,5-difluorophenyl)-3-oxopropanal?
3-(3,5-difluorophenyl)-3-oxopropanal has a molecular weight of 184.14 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenyl)-3-oxopropanal is sourced from PubChem (CID 55268214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).