2-[3,5-bis(trifluoromethyl)phenyl]-1,3,2-dioxaborolane-4,5-dione

C10H3BF6O4 — CID 88602119

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-1,3,2-dioxaborolane-4,5-dione
SMILESO=C1OB(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC1=O
InChIInChI=1S/C10H3BF6O4/c12-9(13,14)4-1-5(10(15,16)17)3-6(2-4)11-20-7(18)8(19)21-11/h1-3H
InChIKeyXACSAZARFIZPET-UHFFFAOYSA-N
MW311.93 g/mol
LogP1.52
Rot. Bonds1

About 2-[3,5-bis(trifluoromethyl)phenyl]-1,3,2-dioxaborolane-4,5-dione

2-[3,5-bis(trifluoromethyl)phenyl]-1,3,2-dioxaborolane-4,5-dione (PubChem CID 88602119) has the molecular formula C10H3BF6O4 and a molecular weight of 311.93 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-1,3,2-dioxaborolane-4,5-dione.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-1,3,2-dioxaborolane-4,5-dione
PubChem CID88602119
Molecular FormulaC10H3BF6O4
Molecular Weight311.93 g/mol
Exact Mass312.00
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-1,3,2-dioxaborolane-4,5-dione
SMILESO=C1OB(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC1=O
InChIInChI=1S/C10H3BF6O4/c12-9(13,14)4-1-5(10(15,16)17)3-6(2-4)11-20-7(18)8(19)21-11/h1-3H
InChIKeyXACSAZARFIZPET-UHFFFAOYSA-N
XLogP1.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.93
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-1,3,2-dioxaborolane-4,5-dione?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-1,3,2-dioxaborolane-4,5-dione (CID 88602119) is 2-[3,5-bis(trifluoromethyl)phenyl]-1,3,2-dioxaborolane-4,5-dione.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-1,3,2-dioxaborolane-4,5-dione?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-1,3,2-dioxaborolane-4,5-dione is O=C1OB(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC1=O.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-1,3,2-dioxaborolane-4,5-dione?
The InChIKey is XACSAZARFIZPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3BF6O4/c12-9(13,14)4-1-5(10(15,16)17)3-6(2-4)11-20-7(18)8(19)21-11/h1-3H.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-1,3,2-dioxaborolane-4,5-dione?
2-[3,5-bis(trifluoromethyl)phenyl]-1,3,2-dioxaborolane-4,5-dione has a molecular weight of 311.93 g/mol, XLogP of 1.52, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-1,3,2-dioxaborolane-4,5-dione is sourced from PubChem (CID 88602119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).