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

C15H19BClF3O4 — CID 164521888

IUPAC2-[3-chloro-5-(methoxymethoxy)-2-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOCOc1cc(Cl)c(C(F)(F)F)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C15H19BClF3O4/c1-13(2)14(3,4)24-16(23-13)10-6-9(22-8-21-5)7-11(17)12(10)15(18,19)20/h6-7H,8H2,1-5H3
InChIKeyDJUXOHMPFLKHQV-UHFFFAOYSA-N
MW366.57 g/mol
LogP3.64
Rot. Bonds4

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

2-[3-chloro-5-(methoxymethoxy)-2-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 164521888) has the molecular formula C15H19BClF3O4 and a molecular weight of 366.57 g/mol. Its IUPAC name is 2-[3-chloro-5-(methoxymethoxy)-2-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[3-chloro-5-(methoxymethoxy)-2-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID164521888
Molecular FormulaC15H19BClF3O4
Molecular Weight366.57 g/mol
Exact Mass366.10
IUPAC Name2-[3-chloro-5-(methoxymethoxy)-2-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOCOc1cc(Cl)c(C(F)(F)F)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C15H19BClF3O4/c1-13(2)14(3,4)24-16(23-13)10-6-9(22-8-21-5)7-11(17)12(10)15(18,19)20/h6-7H,8H2,1-5H3
InChIKeyDJUXOHMPFLKHQV-UHFFFAOYSA-N
XLogP3.64
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.57
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-(methoxymethoxy)-2-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[3-chloro-5-(methoxymethoxy)-2-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 164521888) is 2-[3-chloro-5-(methoxymethoxy)-2-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[3-chloro-5-(methoxymethoxy)-2-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[3-chloro-5-(methoxymethoxy)-2-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is COCOc1cc(Cl)c(C(F)(F)F)c(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 2-[3-chloro-5-(methoxymethoxy)-2-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is DJUXOHMPFLKHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BClF3O4/c1-13(2)14(3,4)24-16(23-13)10-6-9(22-8-21-5)7-11(17)12(10)15(18,19)20/h6-7H,8H2,1-5H3.
What are the key properties of 2-[3-chloro-5-(methoxymethoxy)-2-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[3-chloro-5-(methoxymethoxy)-2-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 366.57 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-(methoxymethoxy)-2-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 164521888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).