7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoindol-1-ol

C14H17BFNO3 — CID 90739493

IUPAC7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoindol-1-ol
SMILESCC1(C)OB(c2cc(F)c3c(O)[nH]cc3c2)OC1(C)C
InChIInChI=1S/C14H17BFNO3/c1-13(2)14(3,4)20-15(19-13)9-5-8-7-17-12(18)11(8)10(16)6-9/h5-7,17-18H,1-4H3
InChIKeyIDYRMHVJOKXBMA-UHFFFAOYSA-N
MW277.10 g/mol
LogP2.31
Rot. Bonds1

About 7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoindol-1-ol

7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoindol-1-ol (PubChem CID 90739493) has the molecular formula C14H17BFNO3 and a molecular weight of 277.10 g/mol. Its IUPAC name is 7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoindol-1-ol.

Molecular Properties

Compound Name7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoindol-1-ol
PubChem CID90739493
Molecular FormulaC14H17BFNO3
Molecular Weight277.10 g/mol
Exact Mass277.13
IUPAC Name7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoindol-1-ol
SMILESCC1(C)OB(c2cc(F)c3c(O)[nH]cc3c2)OC1(C)C
InChIInChI=1S/C14H17BFNO3/c1-13(2)14(3,4)20-15(19-13)9-5-8-7-17-12(18)11(8)10(16)6-9/h5-7,17-18H,1-4H3
InChIKeyIDYRMHVJOKXBMA-UHFFFAOYSA-N
XLogP2.31
TPSA54.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.10
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoindol-1-ol with MolForge

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Related Compounds

Isoindolol
CID 21225249
2H-isoindol-1-yl bis(2,3,4,5,6-pentafluorophenyl) borate
CID 18400450
6-fluoro-2H-isoindol-1-ol
CID 54270389
4-fluoro-2H-isoindol-1-ol
CID 54413322
2H-isoindol-1-yloxy-(2,3,4,5,6-pentafluorophenoxy)borinic acid
CID 88257609
5-[2-(3,4-difluorophenyl)ethynyl]-2H-isoindol-1-ol
CID 90731778
6-fluoro-7-methyl-2H-isoindol-1-ol
CID 90923682
5-bromo-7-fluoro-2H-isoindol-1-ol
CID 91077012
6-amino-7-fluoro-2H-isoindol-1-ol
CID 91085801
2-[3-(3-Fluorophenyl)propyl]isoindol-1-ol
CID 91098205
2-[3-(2-Fluorophenyl)propyl]isoindol-1-ol
CID 91248377
6-amino-5-fluoro-2H-isoindol-1-ol
CID 91307794

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoindol-1-ol?
The IUPAC name of 7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoindol-1-ol (CID 90739493) is 7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoindol-1-ol.
What is the SMILES notation for 7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoindol-1-ol?
The canonical SMILES for 7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoindol-1-ol is CC1(C)OB(c2cc(F)c3c(O)[nH]cc3c2)OC1(C)C.
What is the InChIKey of 7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoindol-1-ol?
The InChIKey is IDYRMHVJOKXBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BFNO3/c1-13(2)14(3,4)20-15(19-13)9-5-8-7-17-12(18)11(8)10(16)6-9/h5-7,17-18H,1-4H3.
What are the key properties of 7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoindol-1-ol?
7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoindol-1-ol has a molecular weight of 277.10 g/mol, XLogP of 2.31, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoindol-1-ol is sourced from PubChem (CID 90739493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).