2-[2-(4,4-difluorobutyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde

C14H15F2NO2 — CID 174704878

IUPAC2-[2-(4,4-difluorobutyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
SMILESO=CC(=O)C1c2ccccc2CN1CCCC(F)F
InChIInChI=1S/C14H15F2NO2/c15-13(16)6-3-7-17-8-10-4-1-2-5-11(10)14(17)12(19)9-18/h1-2,4-5,9,13-14H,3,6-8H2
InChIKeyFMRZOYUUOLSTTJ-UHFFFAOYSA-N
MW267.27 g/mol
LogP2.36
Rot. Bonds6

About 2-[2-(4,4-difluorobutyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde

2-[2-(4,4-difluorobutyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde (PubChem CID 174704878) has the molecular formula C14H15F2NO2 and a molecular weight of 267.27 g/mol. Its IUPAC name is 2-[2-(4,4-difluorobutyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[2-(4,4-difluorobutyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
PubChem CID174704878
Molecular FormulaC14H15F2NO2
Molecular Weight267.27 g/mol
Exact Mass267.11
IUPAC Name2-[2-(4,4-difluorobutyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
SMILESO=CC(=O)C1c2ccccc2CN1CCCC(F)F
InChIInChI=1S/C14H15F2NO2/c15-13(16)6-3-7-17-8-10-4-1-2-5-11(10)14(17)12(19)9-18/h1-2,4-5,9,13-14H,3,6-8H2
InChIKeyFMRZOYUUOLSTTJ-UHFFFAOYSA-N
XLogP2.36
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 1-formyl-2,3-dihydro-1H-isoindole-2-carboxylate
CID 87792880
Acetyldihydroisoindol
CID 23316987
4,4-Difluoro-5-phthalimido-6-hepten-1-al
CID 20149485
1-[[2-(Trifluoromethyl)phenyl]methyl]pyrrolidin-3-one
CID 62880789
1-(Dimethylamino)-1-[2-(trifluoromethyl)phenyl]propan-2-one
CID 67726299
1-[3-Methyl-2-(trifluoromethyl)phenyl]-1-pyrrolidin-1-ylpropan-2-one
CID 70278046
2-[(3,3-difluorocyclobutyl)methyl]-3-oxo-1H-isoindole-1-carbaldehyde
CID 89122305
2-[(3S)-3-fluoropyrrolidin-1-yl]-2-phenylacetaldehyde
CID 123152476
2-(Dimethylamino)-2-[2-(trifluoromethyl)phenyl]acetaldehyde
CID 123798524
2-(3-Fluoropyrrolidin-1-yl)-2-phenylacetaldehyde
CID 123895076
3-(1,3-Dioxoisoindol-2-yl)-4,4,4-trifluorobutanal
CID 168174711
2-(2-Fluoropyrrolidin-1-yl)-2-phenylacetaldehyde
CID 173056825

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,4-difluorobutyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[2-(4,4-difluorobutyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde (CID 174704878) is 2-[2-(4,4-difluorobutyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[2-(4,4-difluorobutyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[2-(4,4-difluorobutyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde is O=CC(=O)C1c2ccccc2CN1CCCC(F)F.
What is the InChIKey of 2-[2-(4,4-difluorobutyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
The InChIKey is FMRZOYUUOLSTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO2/c15-13(16)6-3-7-17-8-10-4-1-2-5-11(10)14(17)12(19)9-18/h1-2,4-5,9,13-14H,3,6-8H2.
What are the key properties of 2-[2-(4,4-difluorobutyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
2-[2-(4,4-difluorobutyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde has a molecular weight of 267.27 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,4-difluorobutyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 174704878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).