2-(3,5-difluorophenyl)-4,5,6,7-tetrafluoroisoindole-1,3-dione

C14H3F6NO2 — CID 27101385

IUPAC2-(3,5-difluorophenyl)-4,5,6,7-tetrafluoroisoindole-1,3-dione
SMILESO=C1c2c(F)c(F)c(F)c(F)c2C(=O)N1c1cc(F)cc(F)c1
InChIInChI=1S/C14H3F6NO2/c15-4-1-5(16)3-6(2-4)21-13(22)7-8(14(21)23)10(18)12(20)11(19)9(7)17/h1-3H
InChIKeyCDTZEIMEHRQQQW-UHFFFAOYSA-N
MW331.17 g/mol
LogP3.32
Rot. Bonds1

About 2-(3,5-difluorophenyl)-4,5,6,7-tetrafluoroisoindole-1,3-dione

2-(3,5-difluorophenyl)-4,5,6,7-tetrafluoroisoindole-1,3-dione (PubChem CID 27101385) has the molecular formula C14H3F6NO2 and a molecular weight of 331.17 g/mol. Its IUPAC name is 2-(3,5-difluorophenyl)-4,5,6,7-tetrafluoroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(3,5-difluorophenyl)-4,5,6,7-tetrafluoroisoindole-1,3-dione
PubChem CID27101385
Molecular FormulaC14H3F6NO2
Molecular Weight331.17 g/mol
Exact Mass331.01
IUPAC Name2-(3,5-difluorophenyl)-4,5,6,7-tetrafluoroisoindole-1,3-dione
SMILESO=C1c2c(F)c(F)c(F)c(F)c2C(=O)N1c1cc(F)cc(F)c1
InChIInChI=1S/C14H3F6NO2/c15-4-1-5(16)3-6(2-4)21-13(22)7-8(14(21)23)10(18)12(20)11(19)9(7)17/h1-3H
InChIKeyCDTZEIMEHRQQQW-UHFFFAOYSA-N
XLogP3.32
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluorophenyl)-4,5,6,7-tetrafluoroisoindole-1,3-dione?
The IUPAC name of 2-(3,5-difluorophenyl)-4,5,6,7-tetrafluoroisoindole-1,3-dione (CID 27101385) is 2-(3,5-difluorophenyl)-4,5,6,7-tetrafluoroisoindole-1,3-dione.
What is the SMILES notation for 2-(3,5-difluorophenyl)-4,5,6,7-tetrafluoroisoindole-1,3-dione?
The canonical SMILES for 2-(3,5-difluorophenyl)-4,5,6,7-tetrafluoroisoindole-1,3-dione is O=C1c2c(F)c(F)c(F)c(F)c2C(=O)N1c1cc(F)cc(F)c1.
What is the InChIKey of 2-(3,5-difluorophenyl)-4,5,6,7-tetrafluoroisoindole-1,3-dione?
The InChIKey is CDTZEIMEHRQQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H3F6NO2/c15-4-1-5(16)3-6(2-4)21-13(22)7-8(14(21)23)10(18)12(20)11(19)9(7)17/h1-3H.
What are the key properties of 2-(3,5-difluorophenyl)-4,5,6,7-tetrafluoroisoindole-1,3-dione?
2-(3,5-difluorophenyl)-4,5,6,7-tetrafluoroisoindole-1,3-dione has a molecular weight of 331.17 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluorophenyl)-4,5,6,7-tetrafluoroisoindole-1,3-dione is sourced from PubChem (CID 27101385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).