2-[3-chloro-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C13H15BClF3O2 — CID 46739570

IUPAC2-[3-chloro-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc(Cl)cc(C(F)(F)F)c2)OC1(C)C
InChIInChI=1S/C13H15BClF3O2/c1-11(2)12(3,4)20-14(19-11)9-5-8(13(16,17)18)6-10(15)7-9/h5-7H,1-4H3
InChIKeyDSRHHGXMHRASQY-UHFFFAOYSA-N
MW306.52 g/mol
LogP3.66
Rot. Bonds1

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

2-[3-chloro-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 46739570) has the molecular formula C13H15BClF3O2 and a molecular weight of 306.52 g/mol. Its IUPAC name is 2-[3-chloro-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[3-chloro-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID46739570
Molecular FormulaC13H15BClF3O2
Molecular Weight306.52 g/mol
Exact Mass306.08
IUPAC Name2-[3-chloro-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc(Cl)cc(C(F)(F)F)c2)OC1(C)C
InChIInChI=1S/C13H15BClF3O2/c1-11(2)12(3,4)20-14(19-11)9-5-8(13(16,17)18)6-10(15)7-9/h5-7H,1-4H3
InChIKeyDSRHHGXMHRASQY-UHFFFAOYSA-N
XLogP3.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.52
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(4-Chlorostyryl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11021782
2-[(E)-2-(3-Chlorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 16218161
2-(4-Chlorophenyl)ethylboronic acid pinacol ester
CID 46221962
(E)-2-(4-(3,5-dichlorostyryl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 57390251
2-((E)-2-(2-chlorophenyl)ethenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 72942450
2-(3-Chloro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 23445107
2-(3-Chloro-5-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 53429060
2-[2-Chloro-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 72221121
2-(3-(1-Chloroethenyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 16112672
2-(4-Chloro-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 3767641
2-(2-Chloro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 16414172
3-Chloro-5-(trifluoromethyl)benzeneboronic acid
CID 17750237

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[3-chloro-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 46739570) is 2-[3-chloro-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[3-chloro-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[3-chloro-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2cc(Cl)cc(C(F)(F)F)c2)OC1(C)C.
What is the InChIKey of 2-[3-chloro-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is DSRHHGXMHRASQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BClF3O2/c1-11(2)12(3,4)20-14(19-11)9-5-8(13(16,17)18)6-10(15)7-9/h5-7H,1-4H3.
What are the key properties of 2-[3-chloro-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[3-chloro-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 306.52 g/mol, XLogP of 3.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 46739570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).