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

C13H16BClF2O3 — CID 171453744

IUPAC2-[2-chloro-5-(difluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc(OC(F)F)ccc2Cl)OC1(C)C
InChIInChI=1S/C13H16BClF2O3/c1-12(2)13(3,4)20-14(19-12)9-7-8(18-11(16)17)5-6-10(9)15/h5-7,11H,1-4H3
InChIKeyLPJMYWSLQPZSMZ-UHFFFAOYSA-N
MW304.53 g/mol
LogP3.24
Rot. Bonds3

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

2-[2-chloro-5-(difluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171453744) has the molecular formula C13H16BClF2O3 and a molecular weight of 304.53 g/mol. Its IUPAC name is 2-[2-chloro-5-(difluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2-chloro-5-(difluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171453744
Molecular FormulaC13H16BClF2O3
Molecular Weight304.53 g/mol
Exact Mass304.08
IUPAC Name2-[2-chloro-5-(difluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc(OC(F)F)ccc2Cl)OC1(C)C
InChIInChI=1S/C13H16BClF2O3/c1-12(2)13(3,4)20-14(19-12)9-7-8(18-11(16)17)5-6-10(9)15/h5-7,11H,1-4H3
InChIKeyLPJMYWSLQPZSMZ-UHFFFAOYSA-N
XLogP3.24
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.53
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-[2-chloro-5-(difluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[2-chloro-5-(difluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171453744) is 2-[2-chloro-5-(difluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2-chloro-5-(difluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2-chloro-5-(difluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2cc(OC(F)F)ccc2Cl)OC1(C)C.
What is the InChIKey of 2-[2-chloro-5-(difluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is LPJMYWSLQPZSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BClF2O3/c1-12(2)13(3,4)20-14(19-12)9-7-8(18-11(16)17)5-6-10(9)15/h5-7,11H,1-4H3.
What are the key properties of 2-[2-chloro-5-(difluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[2-chloro-5-(difluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 304.53 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-(difluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171453744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).