2-[(5-fluoro-2-iodophenyl)methoxy]oxaborepane

C12H15BFIO2 — CID 159213499

IUPAC2-[(5-fluoro-2-iodophenyl)methoxy]oxaborepane
SMILESFc1ccc(I)c(COB2CCCCCO2)c1
InChIInChI=1S/C12H15BFIO2/c14-11-4-5-12(15)10(8-11)9-17-13-6-2-1-3-7-16-13/h4-5,8H,1-3,6-7,9H2
InChIKeyPJTWYMIYMBPCFA-UHFFFAOYSA-N
MW347.96 g/mol
LogP3.64
Rot. Bonds3

About 2-[(5-fluoro-2-iodophenyl)methoxy]oxaborepane

2-[(5-fluoro-2-iodophenyl)methoxy]oxaborepane (PubChem CID 159213499) has the molecular formula C12H15BFIO2 and a molecular weight of 347.96 g/mol. Its IUPAC name is 2-[(5-fluoro-2-iodophenyl)methoxy]oxaborepane.

Molecular Properties

Compound Name2-[(5-fluoro-2-iodophenyl)methoxy]oxaborepane
PubChem CID159213499
Molecular FormulaC12H15BFIO2
Molecular Weight347.96 g/mol
Exact Mass348.02
IUPAC Name2-[(5-fluoro-2-iodophenyl)methoxy]oxaborepane
SMILESFc1ccc(I)c(COB2CCCCCO2)c1
InChIInChI=1S/C12H15BFIO2/c14-11-4-5-12(15)10(8-11)9-17-13-6-2-1-3-7-16-13/h4-5,8H,1-3,6-7,9H2
InChIKeyPJTWYMIYMBPCFA-UHFFFAOYSA-N
XLogP3.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.96
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-fluoro-2-iodophenyl)methoxy]-1,3,2-dioxaborepane
CID 24965570
O-[(5-fluoro-2-iodophenyl)methyl]hydroxylamine
CID 130051922
2-(bromomethyl)-4-fluoro-1-iodobenzene
CID 75412008
4-[(5-fluoro-2-iodophenyl)methyl]morpholine
CID 154827579
2-[(2-bromo-5-fluorophenyl)methoxy]-1,3,2-dioxaborepane;(5-fluoro-2-methylphenyl)methoxyboronic acid
CID 143501324
4-fluoro-1-iodo-2-propylbenzene
CID 126738396
2-(3-chloropropyl)-4-fluoro-1-iodobenzene
CID 118801951
1-(5-fluoro-2-iodophenyl)propan-2-one
CID 118852730
2-[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-1,3,2-dioxaborolane
CID 24965213
1-bromo-4-fluoro-2-[(2-iodophenyl)methoxy]benzene
CID 58564425
5-fluoro-2-iodo-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 95155012
1-(5-fluoro-2-methylphenyl)-N-methylmethanamine
CID 63049128

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-2-iodophenyl)methoxy]oxaborepane?
The IUPAC name of 2-[(5-fluoro-2-iodophenyl)methoxy]oxaborepane (CID 159213499) is 2-[(5-fluoro-2-iodophenyl)methoxy]oxaborepane.
What is the SMILES notation for 2-[(5-fluoro-2-iodophenyl)methoxy]oxaborepane?
The canonical SMILES for 2-[(5-fluoro-2-iodophenyl)methoxy]oxaborepane is Fc1ccc(I)c(COB2CCCCCO2)c1.
What is the InChIKey of 2-[(5-fluoro-2-iodophenyl)methoxy]oxaborepane?
The InChIKey is PJTWYMIYMBPCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BFIO2/c14-11-4-5-12(15)10(8-11)9-17-13-6-2-1-3-7-16-13/h4-5,8H,1-3,6-7,9H2.
What are the key properties of 2-[(5-fluoro-2-iodophenyl)methoxy]oxaborepane?
2-[(5-fluoro-2-iodophenyl)methoxy]oxaborepane has a molecular weight of 347.96 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-2-iodophenyl)methoxy]oxaborepane is sourced from PubChem (CID 159213499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).