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

C15H20BClF2O3 — CID 164885750

IUPAC2-[4-chloro-2-(2,2-difluoropropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(F)(F)COc1cc(Cl)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H20BClF2O3/c1-13(2)14(3,4)22-16(21-13)11-7-6-10(17)8-12(11)20-9-15(5,18)19/h6-8H,9H2,1-5H3
InChIKeyOBQBRVPZQZHJKT-UHFFFAOYSA-N
MW332.58 g/mol
LogP3.67
Rot. Bonds4

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

2-[4-chloro-2-(2,2-difluoropropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 164885750) has the molecular formula C15H20BClF2O3 and a molecular weight of 332.58 g/mol. Its IUPAC name is 2-[4-chloro-2-(2,2-difluoropropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-chloro-2-(2,2-difluoropropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID164885750
Molecular FormulaC15H20BClF2O3
Molecular Weight332.58 g/mol
Exact Mass332.12
IUPAC Name2-[4-chloro-2-(2,2-difluoropropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(F)(F)COc1cc(Cl)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H20BClF2O3/c1-13(2)14(3,4)22-16(21-13)11-7-6-10(17)8-12(11)20-9-15(5,18)19/h6-8H,9H2,1-5H3
InChIKeyOBQBRVPZQZHJKT-UHFFFAOYSA-N
XLogP3.67
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.58
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,2,2-trifluoroethoxy)benzamide
CID 138753077
2-(2-ethoxy-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 138987094
2-[5-chloro-2-(cyclopropylmethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 155817777
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(2,2,2-trifluoroethoxy)pyridine
CID 71302686
2-[2-(2,2-dimethylpropoxy)-5-propan-2-ylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123999843
2-(5-tert-butyl-2-chloro-3-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164895231
2-[4-fluoro-2-(2-phenoxyethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 113267956
1,4-dichloro-2-(2,2-dimethylpropoxy)benzene
CID 66988103
2-(4-ethoxy-2,3-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 156807681
2-[2-chloro-4-(trifluoromethylsulfanyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142574077
2-[5-[(2-chloro-5-fluorophenoxy)methyl]-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 114264310
4,4,5,5-tetramethyl-2-(4-methyl-2-phenylmethoxyphenyl)-1,3,2-dioxaborolane
CID 138987086

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(2,2-difluoropropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-chloro-2-(2,2-difluoropropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 164885750) is 2-[4-chloro-2-(2,2-difluoropropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-chloro-2-(2,2-difluoropropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-chloro-2-(2,2-difluoropropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC(F)(F)COc1cc(Cl)ccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[4-chloro-2-(2,2-difluoropropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is OBQBRVPZQZHJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BClF2O3/c1-13(2)14(3,4)22-16(21-13)11-7-6-10(17)8-12(11)20-9-15(5,18)19/h6-8H,9H2,1-5H3.
What are the key properties of 2-[4-chloro-2-(2,2-difluoropropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-chloro-2-(2,2-difluoropropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 332.58 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(2,2-difluoropropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 164885750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).