2-[2-hydroperoxy-6-methyl-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C14H18BF3O4 — CID 169189984

IUPAC2-[2-hydroperoxy-6-methyl-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCc1cc(C(F)(F)F)cc(OO)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H18BF3O4/c1-8-6-9(14(16,17)18)7-10(20-19)11(8)15-21-12(2,3)13(4,5)22-15/h6-7,19H,1-5H3
InChIKeySQJNIVDUWQTEBN-UHFFFAOYSA-N
MW318.10 g/mol
LogP3.16
Rot. Bonds2

About 2-[2-hydroperoxy-6-methyl-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[2-hydroperoxy-6-methyl-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 169189984) has the molecular formula C14H18BF3O4 and a molecular weight of 318.10 g/mol. Its IUPAC name is 2-[2-hydroperoxy-6-methyl-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2-hydroperoxy-6-methyl-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID169189984
Molecular FormulaC14H18BF3O4
Molecular Weight318.10 g/mol
Exact Mass318.13
IUPAC Name2-[2-hydroperoxy-6-methyl-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCc1cc(C(F)(F)F)cc(OO)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H18BF3O4/c1-8-6-9(14(16,17)18)7-10(20-19)11(8)15-21-12(2,3)13(4,5)22-15/h6-7,19H,1-5H3
InChIKeySQJNIVDUWQTEBN-UHFFFAOYSA-N
XLogP3.16
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.10
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

ethane;4,4,5,5-tetramethyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
CID 144704237
2-[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164895810
2-(4-fluoro-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56973158
2-(2-fluoro-4,6-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 106880222
[2-fluoro-5-(trifluoromethyl)phenyl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
CID 140866705
3-methoxy-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 170904519
5-(difluoromethoxy)-3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 171778050
2-(4-bromo-2-fluoro-6-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164895573
4,4,5,5-tetramethyl-2-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
CID 150908968
N-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzamide
CID 155923592
ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzoate
CID 155731398
2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 2734649

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroperoxy-6-methyl-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[2-hydroperoxy-6-methyl-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 169189984) is 2-[2-hydroperoxy-6-methyl-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2-hydroperoxy-6-methyl-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2-hydroperoxy-6-methyl-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is Cc1cc(C(F)(F)F)cc(OO)c1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[2-hydroperoxy-6-methyl-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is SQJNIVDUWQTEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BF3O4/c1-8-6-9(14(16,17)18)7-10(20-19)11(8)15-21-12(2,3)13(4,5)22-15/h6-7,19H,1-5H3.
What are the key properties of 2-[2-hydroperoxy-6-methyl-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[2-hydroperoxy-6-methyl-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 318.10 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroperoxy-6-methyl-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 169189984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).