2-(2-chloro-5-fluoro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C13H17BClFO2 — CID 134159250

IUPAC2-(2-chloro-5-fluoro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCc1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)cc1F
InChIInChI=1S/C13H17BClFO2/c1-8-6-10(15)9(7-11(8)16)14-17-12(2,3)13(4,5)18-14/h6-7H,1-5H3
InChIKeyIJWXLCKZJGLIGX-UHFFFAOYSA-N
MW270.54 g/mol
LogP3.09
Rot. Bonds1

About 2-(2-chloro-5-fluoro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(2-chloro-5-fluoro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 134159250) has the molecular formula C13H17BClFO2 and a molecular weight of 270.54 g/mol. Its IUPAC name is 2-(2-chloro-5-fluoro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(2-chloro-5-fluoro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID134159250
Molecular FormulaC13H17BClFO2
Molecular Weight270.54 g/mol
Exact Mass270.10
IUPAC Name2-(2-chloro-5-fluoro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCc1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)cc1F
InChIInChI=1S/C13H17BClFO2/c1-8-6-10(15)9(7-11(8)16)14-17-12(2,3)13(4,5)18-14/h6-7H,1-5H3
InChIKeyIJWXLCKZJGLIGX-UHFFFAOYSA-N
XLogP3.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.54
LogP ≤ 53.09
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

4-fluoro-5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 99973113
4-chloro-2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 170773826
2-(4-fluoro-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56973158
3-(2-chloro-5-fluoro-4-methylphenyl)-2,2-dimethyloxirane
CID 116864142
4,4,5,5-tetramethyl-2-[2,3,4-trifluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 56973103
2-[2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 139189520
1-chloro-2,4-difluoro-5-methylbenzene
CID 58691509
2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 53216799
4,4,5,5-tetramethyl-2-[2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 66897544
2-(3,5-difluoro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 131676913
2-(2-chloro-4-isocyanophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123417021
2-chloro-6-fluoro-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 74789447

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-fluoro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(2-chloro-5-fluoro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 134159250) is 2-(2-chloro-5-fluoro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(2-chloro-5-fluoro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(2-chloro-5-fluoro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is Cc1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)cc1F.
What is the InChIKey of 2-(2-chloro-5-fluoro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is IJWXLCKZJGLIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BClFO2/c1-8-6-10(15)9(7-11(8)16)14-17-12(2,3)13(4,5)18-14/h6-7H,1-5H3.
What are the key properties of 2-(2-chloro-5-fluoro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(2-chloro-5-fluoro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 270.54 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-fluoro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 134159250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).