5,5-dimethyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,3,2-dioxaborinane

C18H18BF3O2 — CID 155934279

IUPAC5,5-dimethyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,3,2-dioxaborinane
SMILESCC1(C)COB(c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)OC1
InChIInChI=1S/C18H18BF3O2/c1-17(2)11-23-19(24-12-17)16-9-5-14(6-10-16)13-3-7-15(8-4-13)18(20,21)22/h3-10H,11-12H2,1-2H3
InChIKeyOQKPDUUUDCQKMF-UHFFFAOYSA-N
MW334.15 g/mol
LogP4.14
Rot. Bonds2

About 5,5-dimethyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,3,2-dioxaborinane

5,5-dimethyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,3,2-dioxaborinane (PubChem CID 155934279) has the molecular formula C18H18BF3O2 and a molecular weight of 334.15 g/mol. Its IUPAC name is 5,5-dimethyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,3,2-dioxaborinane.

Molecular Properties

Compound Name5,5-dimethyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,3,2-dioxaborinane
PubChem CID155934279
Molecular FormulaC18H18BF3O2
Molecular Weight334.15 g/mol
Exact Mass334.14
IUPAC Name5,5-dimethyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,3,2-dioxaborinane
SMILESCC1(C)COB(c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)OC1
InChIInChI=1S/C18H18BF3O2/c1-17(2)11-23-19(24-12-17)16-9-5-14(6-10-16)13-3-7-15(8-4-13)18(20,21)22/h3-10H,11-12H2,1-2H3
InChIKeyOQKPDUUUDCQKMF-UHFFFAOYSA-N
XLogP4.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.15
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5,5-dimethyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,3,2-dioxaborinane?
The IUPAC name of 5,5-dimethyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,3,2-dioxaborinane (CID 155934279) is 5,5-dimethyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,3,2-dioxaborinane.
What is the SMILES notation for 5,5-dimethyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,3,2-dioxaborinane?
The canonical SMILES for 5,5-dimethyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,3,2-dioxaborinane is CC1(C)COB(c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)OC1.
What is the InChIKey of 5,5-dimethyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,3,2-dioxaborinane?
The InChIKey is OQKPDUUUDCQKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BF3O2/c1-17(2)11-23-19(24-12-17)16-9-5-14(6-10-16)13-3-7-15(8-4-13)18(20,21)22/h3-10H,11-12H2,1-2H3.
What are the key properties of 5,5-dimethyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,3,2-dioxaborinane?
5,5-dimethyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,3,2-dioxaborinane has a molecular weight of 334.15 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,3,2-dioxaborinane is sourced from PubChem (CID 155934279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).