(2S)-2-(1,3-dioxoisoindol-2-yl)-2-fluorobutanal

C12H10FNO3 — CID 177398332

IUPAC(2S)-2-(1,3-dioxoisoindol-2-yl)-2-fluorobutanal
SMILESCC[C@](F)(C=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H10FNO3/c1-2-12(13,7-15)14-10(16)8-5-3-4-6-9(8)11(14)17/h3-7H,2H2,1H3/t12-/m1/s1
InChIKeyYAYLZBVLODPABF-GFCCVEGCSA-N
MW235.21 g/mol
LogP1.56
Rot. Bonds3

About (2S)-2-(1,3-dioxoisoindol-2-yl)-2-fluorobutanal

(2S)-2-(1,3-dioxoisoindol-2-yl)-2-fluorobutanal (PubChem CID 177398332) has the molecular formula C12H10FNO3 and a molecular weight of 235.21 g/mol. Its IUPAC name is (2S)-2-(1,3-dioxoisoindol-2-yl)-2-fluorobutanal.

Molecular Properties

Compound Name(2S)-2-(1,3-dioxoisoindol-2-yl)-2-fluorobutanal
PubChem CID177398332
Molecular FormulaC12H10FNO3
Molecular Weight235.21 g/mol
Exact Mass235.06
IUPAC Name(2S)-2-(1,3-dioxoisoindol-2-yl)-2-fluorobutanal
SMILESCC[C@](F)(C=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H10FNO3/c1-2-12(13,7-15)14-10(16)8-5-3-4-6-9(8)11(14)17/h3-7H,2H2,1H3/t12-/m1/s1
InChIKeyYAYLZBVLODPABF-GFCCVEGCSA-N
XLogP1.56
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(1,3-dioxoisoindol-2-yl)-2-fluoro-4-methylpentanal
CID 177493952
2-(4-methylheptan-4-yl)isoindole-1,3-dione
CID 163719982
2-(2-hydroxypropan-2-yl)isoindole-1,3-dione
CID 10035842
2-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methylideneisoindol-1-one
CID 107866906
2-(3-hydroxy-2,3-dimethylbutan-2-yl)isoindole-1,3-dione
CID 59102632
2-(1,3-dioxoisoindol-2-yl)-2-ethoxy-4-oxobutanoic acid
CID 57361151
2-(1,3-dioxoisoindol-2-yl)-4,4,4-trifluorobutanal
CID 175903469
2-hydroxyisoindole-1,3-dione;propane
CID 143899638
methyl 2-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)butanoate
CID 138110757
2-(1-ethylsulfonyl-2,2,2-trifluoroethyl)isoindole-1,3-dione
CID 121001111
2-[(2R)-3,3-dimethylpentan-2-yl]isoindole-1,3-dione
CID 134419364
(2S,4S)-2-amino-4-(1,3-dioxoisoindol-2-yl)-2-ethyl-3-oxohexanoyl chloride
CID 139910601

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-dioxoisoindol-2-yl)-2-fluorobutanal?
The IUPAC name of (2S)-2-(1,3-dioxoisoindol-2-yl)-2-fluorobutanal (CID 177398332) is (2S)-2-(1,3-dioxoisoindol-2-yl)-2-fluorobutanal.
What is the SMILES notation for (2S)-2-(1,3-dioxoisoindol-2-yl)-2-fluorobutanal?
The canonical SMILES for (2S)-2-(1,3-dioxoisoindol-2-yl)-2-fluorobutanal is CC[C@](F)(C=O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2S)-2-(1,3-dioxoisoindol-2-yl)-2-fluorobutanal?
The InChIKey is YAYLZBVLODPABF-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H10FNO3/c1-2-12(13,7-15)14-10(16)8-5-3-4-6-9(8)11(14)17/h3-7H,2H2,1H3/t12-/m1/s1.
What are the key properties of (2S)-2-(1,3-dioxoisoindol-2-yl)-2-fluorobutanal?
(2S)-2-(1,3-dioxoisoindol-2-yl)-2-fluorobutanal has a molecular weight of 235.21 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-dioxoisoindol-2-yl)-2-fluorobutanal is sourced from PubChem (CID 177398332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).