2-[4-(4-fluorophenoxy)phenyl]-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane

C18H19BFO3+ — CID 123902177

IUPAC2-[4-(4-fluorophenoxy)phenyl]-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane
SMILES[CH2+]C1(C)OB(c2ccc(Oc3ccc(F)cc3)cc2)OC1(C)C
InChIInChI=1S/C18H19BFO3/c1-17(2)18(3,4)23-19(22-17)13-5-9-15(10-6-13)21-16-11-7-14(20)8-12-16/h5-12H,1H2,2-4H3/q+1
InChIKeyILMGRIWIKKOBDL-UHFFFAOYSA-N
MW313.16 g/mol
LogP3.73
Rot. Bonds3

About 2-[4-(4-fluorophenoxy)phenyl]-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane

2-[4-(4-fluorophenoxy)phenyl]-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane (PubChem CID 123902177) has the molecular formula C18H19BFO3+ and a molecular weight of 313.16 g/mol. Its IUPAC name is 2-[4-(4-fluorophenoxy)phenyl]-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-(4-fluorophenoxy)phenyl]-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane
PubChem CID123902177
Molecular FormulaC18H19BFO3+
Molecular Weight313.16 g/mol
Exact Mass313.14
IUPAC Name2-[4-(4-fluorophenoxy)phenyl]-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane
SMILES[CH2+]C1(C)OB(c2ccc(Oc3ccc(F)cc3)cc2)OC1(C)C
InChIInChI=1S/C18H19BFO3/c1-17(2)18(3,4)23-19(22-17)13-5-9-15(10-6-13)21-16-11-7-14(20)8-12-16/h5-12H,1H2,2-4H3/q+1
InChIKeyILMGRIWIKKOBDL-UHFFFAOYSA-N
XLogP3.73
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.16
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-bromophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 138987170
1-fluoro-4-(3-iodophenoxy)benzene;2-[3-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157473837
2-[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 154814773
4,5,5-trimethyl-4-methyl-2-triphenylen-2-yl-1,3,2-dioxaborolane
CID 140705394
2-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine
CID 59287315
2-[4-[2-(2,5-difluorophenoxy)ethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 113249696
2-[(4-fluorophenyl)methyl]-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane
CID 155607179
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine
CID 67248701
4,4,5,5-tetramethyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3,2-dioxaborolane
CID 156643582
2-[4-[4-isocyano-3-(trifluoromethyl)phenoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123954778
2-[4-fluoro-3-(4-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142555851
2-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-1,3-thiazole
CID 174077936

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenoxy)phenyl]-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-(4-fluorophenoxy)phenyl]-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane (CID 123902177) is 2-[4-(4-fluorophenoxy)phenyl]-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-(4-fluorophenoxy)phenyl]-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-(4-fluorophenoxy)phenyl]-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane is [CH2+]C1(C)OB(c2ccc(Oc3ccc(F)cc3)cc2)OC1(C)C.
What is the InChIKey of 2-[4-(4-fluorophenoxy)phenyl]-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane?
The InChIKey is ILMGRIWIKKOBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BFO3/c1-17(2)18(3,4)23-19(22-17)13-5-9-15(10-6-13)21-16-11-7-14(20)8-12-16/h5-12H,1H2,2-4H3/q+1.
What are the key properties of 2-[4-(4-fluorophenoxy)phenyl]-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane?
2-[4-(4-fluorophenoxy)phenyl]-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane has a molecular weight of 313.16 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenoxy)phenyl]-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane is sourced from PubChem (CID 123902177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).