3-(2-fluorophenyl)-2-methyl-3-oxopropanal

C10H9FO2 — CID 112677228

IUPAC3-(2-fluorophenyl)-2-methyl-3-oxopropanal
SMILESCC(C=O)C(=O)c1ccccc1F
InChIInChI=1S/C10H9FO2/c1-7(6-12)10(13)8-4-2-3-5-9(8)11/h2-7H,1H3
InChIKeyPBEHABPPWOTEJI-UHFFFAOYSA-N
MW180.18 g/mol
LogP1.84
Rot. Bonds3

About 3-(2-fluorophenyl)-2-methyl-3-oxopropanal

3-(2-fluorophenyl)-2-methyl-3-oxopropanal (PubChem CID 112677228) has the molecular formula C10H9FO2 and a molecular weight of 180.18 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-2-methyl-3-oxopropanal.

Molecular Properties

Compound Name3-(2-fluorophenyl)-2-methyl-3-oxopropanal
PubChem CID112677228
Molecular FormulaC10H9FO2
Molecular Weight180.18 g/mol
Exact Mass180.06
IUPAC Name3-(2-fluorophenyl)-2-methyl-3-oxopropanal
SMILESCC(C=O)C(=O)c1ccccc1F
InChIInChI=1S/C10H9FO2/c1-7(6-12)10(13)8-4-2-3-5-9(8)11/h2-7H,1H3
InChIKeyPBEHABPPWOTEJI-UHFFFAOYSA-N
XLogP1.84
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 ≤ 51.84
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

(2S)-2-methyl-3-oxo-3-phenylpropanal
CID 93475619
1-(2-fluorophenyl)-2-hydroxy-3,3-dimethylbutan-1-one
CID 103456290
1-(2-fluorophenyl)-2-hydroxybutan-1-one
CID 103453135
4-(2-fluorophenyl)-3-methyl-4-oxobutanenitrile
CID 60914023
2-amino-1-(2-fluorophenyl)-2-methoxyethanone
CID 57287151
3-(diethylamino)-1-(2-fluorophenyl)-2-methylpropan-1-one
CID 112679711
3-(2-fluorophenyl)-2-(methylamino)-3-oxopropanoic acid
CID 116924244
ethane;2-fluorobenzoic acid
CID 91182768
2-(dimethylamino)-1-(2-fluorophenyl)butan-1-one
CID 174768245
N,N-dimethylformamide;2-fluorobenzoic acid
CID 175257131
[2-(2-fluorobenzoyl)phenyl]-(2-fluorophenyl)methanone
CID 130332183
1-(2,5-dimethylfuran-3-yl)-3-(2-fluorophenyl)-2-methylpropane-1,3-dione
CID 115994532

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-2-methyl-3-oxopropanal?
The IUPAC name of 3-(2-fluorophenyl)-2-methyl-3-oxopropanal (CID 112677228) is 3-(2-fluorophenyl)-2-methyl-3-oxopropanal.
What is the SMILES notation for 3-(2-fluorophenyl)-2-methyl-3-oxopropanal?
The canonical SMILES for 3-(2-fluorophenyl)-2-methyl-3-oxopropanal is CC(C=O)C(=O)c1ccccc1F.
What is the InChIKey of 3-(2-fluorophenyl)-2-methyl-3-oxopropanal?
The InChIKey is PBEHABPPWOTEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FO2/c1-7(6-12)10(13)8-4-2-3-5-9(8)11/h2-7H,1H3.
What are the key properties of 3-(2-fluorophenyl)-2-methyl-3-oxopropanal?
3-(2-fluorophenyl)-2-methyl-3-oxopropanal has a molecular weight of 180.18 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-2-methyl-3-oxopropanal is sourced from PubChem (CID 112677228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).