[methoxy(phenyl)boranyl]methanol;phenylboronic acid;2,2,2-trifluoroacetic acid;trimethoxymethane

C20H29B2F3O9 — CID 159119900

IUPAC[methoxy(phenyl)boranyl]methanol;phenylboronic acid;2,2,2-trifluoroacetic acid;trimethoxymethane
SMILESCOB(CO)c1ccccc1.COC(OC)OC.O=C(O)C(F)(F)F.OB(O)c1ccccc1
InChIInChI=1S/C8H11BO2.C6H7BO2.C4H10O3.C2HF3O2/c1-11-9(7-10)8-5-3-2-4-6-8;8-7(9)6-4-2-1-3-5-6;1-5-4(6-2)7-3;3-2(4,5)1(6)7/h2-6,10H,7H2,1H3;1-5,8-9H;4H,1-3H3;(H,6,7)
InChIKeyQIVGAUURQPZLHA-UHFFFAOYSA-N
MW492.06 g/mol
LogP0.27
Rot. Bonds7

About [methoxy(phenyl)boranyl]methanol;phenylboronic acid;2,2,2-trifluoroacetic acid;trimethoxymethane

[methoxy(phenyl)boranyl]methanol;phenylboronic acid;2,2,2-trifluoroacetic acid;trimethoxymethane (PubChem CID 159119900) has the molecular formula C20H29B2F3O9 and a molecular weight of 492.06 g/mol. Its IUPAC name is [methoxy(phenyl)boranyl]methanol;phenylboronic acid;2,2,2-trifluoroacetic acid;trimethoxymethane.

Molecular Properties

Compound Name[methoxy(phenyl)boranyl]methanol;phenylboronic acid;2,2,2-trifluoroacetic acid;trimethoxymethane
PubChem CID159119900
Molecular FormulaC20H29B2F3O9
Molecular Weight492.06 g/mol
Exact Mass492.19
IUPAC Name[methoxy(phenyl)boranyl]methanol;phenylboronic acid;2,2,2-trifluoroacetic acid;trimethoxymethane
SMILESCOB(CO)c1ccccc1.COC(OC)OC.O=C(O)C(F)(F)F.OB(O)c1ccccc1
InChIInChI=1S/C8H11BO2.C6H7BO2.C4H10O3.C2HF3O2/c1-11-9(7-10)8-5-3-2-4-6-8;8-7(9)6-4-2-1-3-5-6;1-5-4(6-2)7-3;3-2(4,5)1(6)7/h2-6,10H,7H2,1H3;1-5,8-9H;4H,1-3H3;(H,6,7)
InChIKeyQIVGAUURQPZLHA-UHFFFAOYSA-N
XLogP0.27
TPSA134.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.06
LogP ≤ 50.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [methoxy(phenyl)boranyl]methanol;phenylboronic acid;2,2,2-trifluoroacetic acid;trimethoxymethane?
The IUPAC name of [methoxy(phenyl)boranyl]methanol;phenylboronic acid;2,2,2-trifluoroacetic acid;trimethoxymethane (CID 159119900) is [methoxy(phenyl)boranyl]methanol;phenylboronic acid;2,2,2-trifluoroacetic acid;trimethoxymethane.
What is the SMILES notation for [methoxy(phenyl)boranyl]methanol;phenylboronic acid;2,2,2-trifluoroacetic acid;trimethoxymethane?
The canonical SMILES for [methoxy(phenyl)boranyl]methanol;phenylboronic acid;2,2,2-trifluoroacetic acid;trimethoxymethane is COB(CO)c1ccccc1.COC(OC)OC.O=C(O)C(F)(F)F.OB(O)c1ccccc1.
What is the InChIKey of [methoxy(phenyl)boranyl]methanol;phenylboronic acid;2,2,2-trifluoroacetic acid;trimethoxymethane?
The InChIKey is QIVGAUURQPZLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BO2.C6H7BO2.C4H10O3.C2HF3O2/c1-11-9(7-10)8-5-3-2-4-6-8;8-7(9)6-4-2-1-3-5-6;1-5-4(6-2)7-3;3-2(4,5)1(6)7/h2-6,10H,7H2,1H3;1-5,8-9H;4H,1-3H3;(H,6,7).
What are the key properties of [methoxy(phenyl)boranyl]methanol;phenylboronic acid;2,2,2-trifluoroacetic acid;trimethoxymethane?
[methoxy(phenyl)boranyl]methanol;phenylboronic acid;2,2,2-trifluoroacetic acid;trimethoxymethane has a molecular weight of 492.06 g/mol, XLogP of 0.27, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [methoxy(phenyl)boranyl]methanol;phenylboronic acid;2,2,2-trifluoroacetic acid;trimethoxymethane is sourced from PubChem (CID 159119900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).