2-(3,4-difluorophenyl)-2-oxoacetaldehyde

C8H4F2O2 — CID 2782290

IUPAC2-(3,4-difluorophenyl)-2-oxoacetaldehyde
SMILESO=CC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C8H4F2O2/c9-6-2-1-5(3-7(6)10)8(12)4-11/h1-4H
InChIKeyVZRYIZGMQICGSF-UHFFFAOYSA-N
MW170.11 g/mol
LogP1.35
Rot. Bonds2

About 2-(3,4-difluorophenyl)-2-oxoacetaldehyde

2-(3,4-difluorophenyl)-2-oxoacetaldehyde (PubChem CID 2782290) has the molecular formula C8H4F2O2 and a molecular weight of 170.11 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-2-oxoacetaldehyde
PubChem CID2782290
Molecular FormulaC8H4F2O2
Molecular Weight170.11 g/mol
Exact Mass170.02
IUPAC Name2-(3,4-difluorophenyl)-2-oxoacetaldehyde
SMILESO=CC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C8H4F2O2/c9-6-2-1-5(3-7(6)10)8(12)4-11/h1-4H
InChIKeyVZRYIZGMQICGSF-UHFFFAOYSA-N
XLogP1.35
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.11
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(3,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one
CID 63706116
2-(3,4-difluorophenyl)-2-oxoacetic acid
CID 23092017
3,4-difluorobenzenecarboperoxoic acid
CID 171800921
(2,5-dichlorophenyl)-(3,4-difluorophenyl)methanone
CID 43338246
(3,4-difluorophenyl)-(2,4,5-trimethylphenyl)methanone
CID 64985055
(4-chloro-2-fluorophenyl)-(3,4-difluorophenyl)methanone
CID 43338232
(E)-3-(2-chlorophenyl)-1-(3,4-difluorophenyl)prop-2-en-1-one
CID 7945580
(E)-3-(3-chlorophenyl)-1-(3,4-difluorophenyl)prop-2-en-1-one
CID 8826736
(2,4-dichlorophenyl)-(3,4-difluorophenyl)methanone
CID 43338229
(3,4-difluorophenyl)-(4-iodophenyl)methanone
CID 24723141
(3,4-difluorophenyl)-(3,4-dihydroxyphenyl)methanone
CID 117000378
(3,4-difluorophenyl)-(4-methylsulfonylphenyl)methanone
CID 21262866

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-2-oxoacetaldehyde?
The IUPAC name of 2-(3,4-difluorophenyl)-2-oxoacetaldehyde (CID 2782290) is 2-(3,4-difluorophenyl)-2-oxoacetaldehyde.
What is the SMILES notation for 2-(3,4-difluorophenyl)-2-oxoacetaldehyde?
The canonical SMILES for 2-(3,4-difluorophenyl)-2-oxoacetaldehyde is O=CC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 2-(3,4-difluorophenyl)-2-oxoacetaldehyde?
The InChIKey is VZRYIZGMQICGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F2O2/c9-6-2-1-5(3-7(6)10)8(12)4-11/h1-4H.
What are the key properties of 2-(3,4-difluorophenyl)-2-oxoacetaldehyde?
2-(3,4-difluorophenyl)-2-oxoacetaldehyde has a molecular weight of 170.11 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-2-oxoacetaldehyde is sourced from PubChem (CID 2782290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).