2-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-5-fluoroisoindole-1,3-dione

C16H10F3NO3 — CID 111751776

IUPAC2-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-5-fluoroisoindole-1,3-dione
SMILESO=C1c2ccc(F)cc2C(=O)N1CC(O)c1c(F)cccc1F
InChIInChI=1S/C16H10F3NO3/c17-8-4-5-9-10(6-8)16(23)20(15(9)22)7-13(21)14-11(18)2-1-3-12(14)19/h1-6,13,21H,7H2
InChIKeyBHJALRIXHLDYPB-UHFFFAOYSA-N
MW321.25 g/mol
LogP2.43
Rot. Bonds3

About 2-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-5-fluoroisoindole-1,3-dione

2-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-5-fluoroisoindole-1,3-dione (PubChem CID 111751776) has the molecular formula C16H10F3NO3 and a molecular weight of 321.25 g/mol. Its IUPAC name is 2-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-5-fluoroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-5-fluoroisoindole-1,3-dione
PubChem CID111751776
Molecular FormulaC16H10F3NO3
Molecular Weight321.25 g/mol
Exact Mass321.06
IUPAC Name2-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-5-fluoroisoindole-1,3-dione
SMILESO=C1c2ccc(F)cc2C(=O)N1CC(O)c1c(F)cccc1F
InChIInChI=1S/C16H10F3NO3/c17-8-4-5-9-10(6-8)16(23)20(15(9)22)7-13(21)14-11(18)2-1-3-12(14)19/h1-6,13,21H,7H2
InChIKeyBHJALRIXHLDYPB-UHFFFAOYSA-N
XLogP2.43
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-5-fluoroisoindole-1,3-dione
CID 111751775
2-[2-(2,4-difluorophenyl)-2-hydroxyethyl]isoindole-1,3-dione
CID 110885169
2-[2-(2-fluorophenyl)-2-hydroxyethyl]isoindole-1,3-dione
CID 42946404
2-(2-chloroethyl)-5-fluoroisoindole-1,3-dione
CID 25417104
3-(5-fluoro-1,3-dioxoisoindol-2-yl)propanoate
CID 3305675
2-[2-(2,5-dichlorophenyl)-2-hydroxyethyl]isoindole-1,3-dione
CID 91136158
2-(4-bromobutyl)-5-fluoroisoindole-1,3-dione
CID 146674070
2-but-3-enyl-5-fluoroisoindole-1,3-dione
CID 71862882
3-[(5-fluoro-1,3-dioxoisoindol-2-yl)methylamino]benzoic acid
CID 23876254
2-[(2R)-3-(4-fluoroanilino)-2-hydroxypropyl]isoindole-1,3-dione
CID 177164418
2-dodecyl-5-fluoroisoindole-1,3-dione
CID 3089285
2-(2-hydroxybutyl)-5-methylisoindole-1,3-dione
CID 113492803

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-5-fluoroisoindole-1,3-dione?
The IUPAC name of 2-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-5-fluoroisoindole-1,3-dione (CID 111751776) is 2-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-5-fluoroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-5-fluoroisoindole-1,3-dione?
The canonical SMILES for 2-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-5-fluoroisoindole-1,3-dione is O=C1c2ccc(F)cc2C(=O)N1CC(O)c1c(F)cccc1F.
What is the InChIKey of 2-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-5-fluoroisoindole-1,3-dione?
The InChIKey is BHJALRIXHLDYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3NO3/c17-8-4-5-9-10(6-8)16(23)20(15(9)22)7-13(21)14-11(18)2-1-3-12(14)19/h1-6,13,21H,7H2.
What are the key properties of 2-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-5-fluoroisoindole-1,3-dione?
2-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-5-fluoroisoindole-1,3-dione has a molecular weight of 321.25 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-5-fluoroisoindole-1,3-dione is sourced from PubChem (CID 111751776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).