1-fluoro-3-iodo-5-propan-2-yloxybenzene;(3-fluoro-5-propan-2-yloxyphenyl)boronic acid

C18H22BF2IO4 — CID 90329472

IUPAC1-fluoro-3-iodo-5-propan-2-yloxybenzene;(3-fluoro-5-propan-2-yloxyphenyl)boronic acid
SMILESCC(C)Oc1cc(F)cc(B(O)O)c1.CC(C)Oc1cc(F)cc(I)c1
InChIInChI=1S/C9H12BFO3.C9H10FIO/c1-6(2)14-9-4-7(10(12)13)3-8(11)5-9;1-6(2)12-9-4-7(10)3-8(11)5-9/h3-6,12-13H,1-2H3;3-6H,1-2H3
InChIKeyGESLBYZSQKPDMZ-UHFFFAOYSA-N
MW478.08 g/mol
LogP3.51
Rot. Bonds5

About 1-fluoro-3-iodo-5-propan-2-yloxybenzene;(3-fluoro-5-propan-2-yloxyphenyl)boronic acid

1-fluoro-3-iodo-5-propan-2-yloxybenzene;(3-fluoro-5-propan-2-yloxyphenyl)boronic acid (PubChem CID 90329472) has the molecular formula C18H22BF2IO4 and a molecular weight of 478.08 g/mol. Its IUPAC name is 1-fluoro-3-iodo-5-propan-2-yloxybenzene;(3-fluoro-5-propan-2-yloxyphenyl)boronic acid.

Molecular Properties

Compound Name1-fluoro-3-iodo-5-propan-2-yloxybenzene;(3-fluoro-5-propan-2-yloxyphenyl)boronic acid
PubChem CID90329472
Molecular FormulaC18H22BF2IO4
Molecular Weight478.08 g/mol
Exact Mass478.06
IUPAC Name1-fluoro-3-iodo-5-propan-2-yloxybenzene;(3-fluoro-5-propan-2-yloxyphenyl)boronic acid
SMILESCC(C)Oc1cc(F)cc(B(O)O)c1.CC(C)Oc1cc(F)cc(I)c1
InChIInChI=1S/C9H12BFO3.C9H10FIO/c1-6(2)14-9-4-7(10(12)13)3-8(11)5-9;1-6(2)12-9-4-7(10)3-8(11)5-9/h3-6,12-13H,1-2H3;3-6H,1-2H3
InChIKeyGESLBYZSQKPDMZ-UHFFFAOYSA-N
XLogP3.51
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.08
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-iodo-5-propan-2-yloxybenzene;(3-fluoro-5-propan-2-yloxyphenyl)boronic acid?
The IUPAC name of 1-fluoro-3-iodo-5-propan-2-yloxybenzene;(3-fluoro-5-propan-2-yloxyphenyl)boronic acid (CID 90329472) is 1-fluoro-3-iodo-5-propan-2-yloxybenzene;(3-fluoro-5-propan-2-yloxyphenyl)boronic acid.
What is the SMILES notation for 1-fluoro-3-iodo-5-propan-2-yloxybenzene;(3-fluoro-5-propan-2-yloxyphenyl)boronic acid?
The canonical SMILES for 1-fluoro-3-iodo-5-propan-2-yloxybenzene;(3-fluoro-5-propan-2-yloxyphenyl)boronic acid is CC(C)Oc1cc(F)cc(B(O)O)c1.CC(C)Oc1cc(F)cc(I)c1.
What is the InChIKey of 1-fluoro-3-iodo-5-propan-2-yloxybenzene;(3-fluoro-5-propan-2-yloxyphenyl)boronic acid?
The InChIKey is GESLBYZSQKPDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BFO3.C9H10FIO/c1-6(2)14-9-4-7(10(12)13)3-8(11)5-9;1-6(2)12-9-4-7(10)3-8(11)5-9/h3-6,12-13H,1-2H3;3-6H,1-2H3.
What are the key properties of 1-fluoro-3-iodo-5-propan-2-yloxybenzene;(3-fluoro-5-propan-2-yloxyphenyl)boronic acid?
1-fluoro-3-iodo-5-propan-2-yloxybenzene;(3-fluoro-5-propan-2-yloxyphenyl)boronic acid has a molecular weight of 478.08 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-iodo-5-propan-2-yloxybenzene;(3-fluoro-5-propan-2-yloxyphenyl)boronic acid is sourced from PubChem (CID 90329472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).