3,4-difluoro-2,3-dihydroisoindol-1-one

C8H5F2NO — CID 23221400

IUPAC3,4-difluoro-2,3-dihydroisoindol-1-one
SMILESO=C1NC(F)c2c(F)cccc21
InChIInChI=1S/C8H5F2NO/c9-5-3-1-2-4-6(5)7(10)11-8(4)12/h1-3,7H,(H,11,12)
InChIKeyFUSNSKQVSNLVQB-UHFFFAOYSA-N
MW169.13 g/mol
LogP1.54
Rot. Bonds

About 3,4-difluoro-2,3-dihydroisoindol-1-one

3,4-difluoro-2,3-dihydroisoindol-1-one (PubChem CID 23221400) has the molecular formula C8H5F2NO and a molecular weight of 169.13 g/mol. Its IUPAC name is 3,4-difluoro-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name3,4-difluoro-2,3-dihydroisoindol-1-one
PubChem CID23221400
Molecular FormulaC8H5F2NO
Molecular Weight169.13 g/mol
Exact Mass169.03
IUPAC Name3,4-difluoro-2,3-dihydroisoindol-1-one
SMILESO=C1NC(F)c2c(F)cccc21
InChIInChI=1S/C8H5F2NO/c9-5-3-1-2-4-6(5)7(10)11-8(4)12/h1-3,7H,(H,11,12)
InChIKeyFUSNSKQVSNLVQB-UHFFFAOYSA-N
XLogP1.54
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.13
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,4-difluoro-2,3-dihydroisoindol-1-one;guanidine;hydrochloride
CID 23221399
3-cyclopentyl-4-fluoro-2,3-dihydroisoindol-1-one
CID 84735172
(3S)-4-fluoro-3-phenacyl-2,3-dihydroisoindol-1-one
CID 164681162
4-fluoro-3-pyridin-3-yl-2,3-dihydroisoindol-1-one
CID 139404653
1,8-difluoroanthracene-9,10-dione
CID 10911747
(7-fluoro-3-oxo-1,2-dihydroisoindol-1-yl) 4-methylpentanoate
CID 22025510
4-fluoro-2,3-dimethyl-2,3-dihydroinden-1-one
CID 79729480
4-(aminomethyl)-5-fluoro-3,4-dihydro-2H-naphthalen-1-one
CID 82505066
2-(2,6-difluorophenyl)-1,3-difluorobenzene
CID 13068684
3,4-dimethyl-2,3-dihydroisoindol-1-one
CID 56636550
7-fluoro-3-methyl-2,3-dihydroisoindol-1-one
CID 84731555
3-iodo-4-methyl-2,3-dihydroisoindol-1-one
CID 143900412

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-2,3-dihydroisoindol-1-one?
The IUPAC name of 3,4-difluoro-2,3-dihydroisoindol-1-one (CID 23221400) is 3,4-difluoro-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 3,4-difluoro-2,3-dihydroisoindol-1-one?
The canonical SMILES for 3,4-difluoro-2,3-dihydroisoindol-1-one is O=C1NC(F)c2c(F)cccc21.
What is the InChIKey of 3,4-difluoro-2,3-dihydroisoindol-1-one?
The InChIKey is FUSNSKQVSNLVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F2NO/c9-5-3-1-2-4-6(5)7(10)11-8(4)12/h1-3,7H,(H,11,12).
What are the key properties of 3,4-difluoro-2,3-dihydroisoindol-1-one?
3,4-difluoro-2,3-dihydroisoindol-1-one has a molecular weight of 169.13 g/mol, XLogP of 1.54, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 23221400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).