[2-fluoro-4-[3-(trifluoromethyl)phenyl]phenyl]boronic acid;bis(2-[2-fluoro-4-[3-(trifluoromethyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane)

C51H47B3F12O6 — CID 160887602

IUPAC[2-fluoro-4-[3-(trifluoromethyl)phenyl]phenyl]boronic acid;bis(2-[2-fluoro-4-[3-(trifluoromethyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane)
SMILESCC1(C)OB(c2ccc(-c3cccc(C(F)(F)F)c3)cc2F)OC1(C)C.CC1(C)OB(c2ccc(-c3cccc(C(F)(F)F)c3)cc2F)OC1(C)C.OB(O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1F
InChIInChI=1S/2C19H19BF4O2.C13H9BF4O2/c2*1-17(2)18(3,4)26-20(25-17)15-9-8-13(11-16(15)21)12-6-5-7-14(10-12)19(22,23)24;15-12-7-9(4-5-11(12)14(19)20)8-2-1-3-10(6-8)13(16,17)18/h2*5-11H,1-4H3;1-7,19-20H
InChIKeySNVQNLXYULBDIT-UHFFFAOYSA-N
MW1016.34 g/mol
LogP11.81
Rot. Bonds6

About [2-fluoro-4-[3-(trifluoromethyl)phenyl]phenyl]boronic acid;bis(2-[2-fluoro-4-[3-(trifluoromethyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane)

[2-fluoro-4-[3-(trifluoromethyl)phenyl]phenyl]boronic acid;bis(2-[2-fluoro-4-[3-(trifluoromethyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane) (PubChem CID 160887602) has the molecular formula C51H47B3F12O6 and a molecular weight of 1016.34 g/mol. Its IUPAC name is [2-fluoro-4-[3-(trifluoromethyl)phenyl]phenyl]boronic acid;bis(2-[2-fluoro-4-[3-(trifluoromethyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane).

Molecular Properties

Compound Name[2-fluoro-4-[3-(trifluoromethyl)phenyl]phenyl]boronic acid;bis(2-[2-fluoro-4-[3-(trifluoromethyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane)
PubChem CID160887602
Molecular FormulaC51H47B3F12O6
Molecular Weight1016.34 g/mol
Exact Mass1016.35
IUPAC Name[2-fluoro-4-[3-(trifluoromethyl)phenyl]phenyl]boronic acid;bis(2-[2-fluoro-4-[3-(trifluoromethyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane)
SMILESCC1(C)OB(c2ccc(-c3cccc(C(F)(F)F)c3)cc2F)OC1(C)C.CC1(C)OB(c2ccc(-c3cccc(C(F)(F)F)c3)cc2F)OC1(C)C.OB(O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1F
InChIInChI=1S/2C19H19BF4O2.C13H9BF4O2/c2*1-17(2)18(3,4)26-20(25-17)15-9-8-13(11-16(15)21)12-6-5-7-14(10-12)19(22,23)24;15-12-7-9(4-5-11(12)14(19)20)8-2-1-3-10(6-8)13(16,17)18/h2*5-11H,1-4H3;1-7,19-20H
InChIKeySNVQNLXYULBDIT-UHFFFAOYSA-N
XLogP11.81
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001016.34
LogP ≤ 511.81
H-Bond Donors ≤ 52
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 [2-fluoro-4-[3-(trifluoromethyl)phenyl]phenyl]boronic acid;bis(2-[2-fluoro-4-[3-(trifluoromethyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane)?
The IUPAC name of [2-fluoro-4-[3-(trifluoromethyl)phenyl]phenyl]boronic acid;bis(2-[2-fluoro-4-[3-(trifluoromethyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane) (CID 160887602) is [2-fluoro-4-[3-(trifluoromethyl)phenyl]phenyl]boronic acid;bis(2-[2-fluoro-4-[3-(trifluoromethyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane).
What is the SMILES notation for [2-fluoro-4-[3-(trifluoromethyl)phenyl]phenyl]boronic acid;bis(2-[2-fluoro-4-[3-(trifluoromethyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane)?
The canonical SMILES for [2-fluoro-4-[3-(trifluoromethyl)phenyl]phenyl]boronic acid;bis(2-[2-fluoro-4-[3-(trifluoromethyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane) is CC1(C)OB(c2ccc(-c3cccc(C(F)(F)F)c3)cc2F)OC1(C)C.CC1(C)OB(c2ccc(-c3cccc(C(F)(F)F)c3)cc2F)OC1(C)C.OB(O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1F.
What is the InChIKey of [2-fluoro-4-[3-(trifluoromethyl)phenyl]phenyl]boronic acid;bis(2-[2-fluoro-4-[3-(trifluoromethyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane)?
The InChIKey is SNVQNLXYULBDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H19BF4O2.C13H9BF4O2/c2*1-17(2)18(3,4)26-20(25-17)15-9-8-13(11-16(15)21)12-6-5-7-14(10-12)19(22,23)24;15-12-7-9(4-5-11(12)14(19)20)8-2-1-3-10(6-8)13(16,17)18/h2*5-11H,1-4H3;1-7,19-20H.
What are the key properties of [2-fluoro-4-[3-(trifluoromethyl)phenyl]phenyl]boronic acid;bis(2-[2-fluoro-4-[3-(trifluoromethyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane)?
[2-fluoro-4-[3-(trifluoromethyl)phenyl]phenyl]boronic acid;bis(2-[2-fluoro-4-[3-(trifluoromethyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane) has a molecular weight of 1016.34 g/mol, XLogP of 11.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-[3-(trifluoromethyl)phenyl]phenyl]boronic acid;bis(2-[2-fluoro-4-[3-(trifluoromethyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane) is sourced from PubChem (CID 160887602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).