deuterio(fluoro)methane;1-hydroxy-3H-2,1-benzoxaborol-6-ol;1-hydroxy-6-methoxy-3H-2,1-benzoxaborole

C16H19B2FO6 — CID 158787736

IUPACdeuterio(fluoro)methane;1-hydroxy-3H-2,1-benzoxaborol-6-ol;1-hydroxy-6-methoxy-3H-2,1-benzoxaborole
SMILESCOc1ccc2c(c1)B(O)OC2.OB1OCc2ccc(O)cc21.[2H]CF
InChIInChI=1S/C8H9BO3.C7H7BO3.CH3F/c1-11-7-3-2-6-5-12-9(10)8(6)4-7;9-6-2-1-5-4-11-8(10)7(5)3-6;1-2/h2-4,10H,5H2,1H3;1-3,9-10H,4H2;1H3/i;;1D
InChIKeyIRWXVWAXIJVRPW-PRQZKWGPSA-N
MW348.95 g/mol
LogP0.11
Rot. Bonds1

About deuterio(fluoro)methane;1-hydroxy-3H-2,1-benzoxaborol-6-ol;1-hydroxy-6-methoxy-3H-2,1-benzoxaborole

deuterio(fluoro)methane;1-hydroxy-3H-2,1-benzoxaborol-6-ol;1-hydroxy-6-methoxy-3H-2,1-benzoxaborole (PubChem CID 158787736) has the molecular formula C16H19B2FO6 and a molecular weight of 348.95 g/mol. Its IUPAC name is deuterio(fluoro)methane;1-hydroxy-3H-2,1-benzoxaborol-6-ol;1-hydroxy-6-methoxy-3H-2,1-benzoxaborole.

Molecular Properties

Compound Namedeuterio(fluoro)methane;1-hydroxy-3H-2,1-benzoxaborol-6-ol;1-hydroxy-6-methoxy-3H-2,1-benzoxaborole
PubChem CID158787736
Molecular FormulaC16H19B2FO6
Molecular Weight348.95 g/mol
Exact Mass349.14
IUPAC Namedeuterio(fluoro)methane;1-hydroxy-3H-2,1-benzoxaborol-6-ol;1-hydroxy-6-methoxy-3H-2,1-benzoxaborole
SMILESCOc1ccc2c(c1)B(O)OC2.OB1OCc2ccc(O)cc21.[2H]CF
InChIInChI=1S/C8H9BO3.C7H7BO3.CH3F/c1-11-7-3-2-6-5-12-9(10)8(6)4-7;9-6-2-1-5-4-11-8(10)7(5)3-6;1-2/h2-4,10H,5H2,1H3;1-3,9-10H,4H2;1H3/i;;1D
InChIKeyIRWXVWAXIJVRPW-PRQZKWGPSA-N
XLogP0.11
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.95
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of deuterio(fluoro)methane;1-hydroxy-3H-2,1-benzoxaborol-6-ol;1-hydroxy-6-methoxy-3H-2,1-benzoxaborole?
The IUPAC name of deuterio(fluoro)methane;1-hydroxy-3H-2,1-benzoxaborol-6-ol;1-hydroxy-6-methoxy-3H-2,1-benzoxaborole (CID 158787736) is deuterio(fluoro)methane;1-hydroxy-3H-2,1-benzoxaborol-6-ol;1-hydroxy-6-methoxy-3H-2,1-benzoxaborole.
What is the SMILES notation for deuterio(fluoro)methane;1-hydroxy-3H-2,1-benzoxaborol-6-ol;1-hydroxy-6-methoxy-3H-2,1-benzoxaborole?
The canonical SMILES for deuterio(fluoro)methane;1-hydroxy-3H-2,1-benzoxaborol-6-ol;1-hydroxy-6-methoxy-3H-2,1-benzoxaborole is COc1ccc2c(c1)B(O)OC2.OB1OCc2ccc(O)cc21.[2H]CF.
What is the InChIKey of deuterio(fluoro)methane;1-hydroxy-3H-2,1-benzoxaborol-6-ol;1-hydroxy-6-methoxy-3H-2,1-benzoxaborole?
The InChIKey is IRWXVWAXIJVRPW-PRQZKWGPSA-N. The full InChI is InChI=1S/C8H9BO3.C7H7BO3.CH3F/c1-11-7-3-2-6-5-12-9(10)8(6)4-7;9-6-2-1-5-4-11-8(10)7(5)3-6;1-2/h2-4,10H,5H2,1H3;1-3,9-10H,4H2;1H3/i;;1D.
What are the key properties of deuterio(fluoro)methane;1-hydroxy-3H-2,1-benzoxaborol-6-ol;1-hydroxy-6-methoxy-3H-2,1-benzoxaborole?
deuterio(fluoro)methane;1-hydroxy-3H-2,1-benzoxaborol-6-ol;1-hydroxy-6-methoxy-3H-2,1-benzoxaborole has a molecular weight of 348.95 g/mol, XLogP of 0.11, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio(fluoro)methane;1-hydroxy-3H-2,1-benzoxaborol-6-ol;1-hydroxy-6-methoxy-3H-2,1-benzoxaborole is sourced from PubChem (CID 158787736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).