2-(2-fluoro-3-methyl-6-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C20H24BFO3 — CID 164890927

IUPAC2-(2-fluoro-3-methyl-6-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCc1ccc(OCc2ccccc2)c(B2OC(C)(C)C(C)(C)O2)c1F
InChIInChI=1S/C20H24BFO3/c1-14-11-12-16(23-13-15-9-7-6-8-10-15)17(18(14)22)21-24-19(2,3)20(4,5)25-21/h6-12H,13H2,1-5H3
InChIKeyCOJANOWVKGWXED-UHFFFAOYSA-N
MW342.22 g/mol
LogP4.01
Rot. Bonds4

About 2-(2-fluoro-3-methyl-6-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(2-fluoro-3-methyl-6-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 164890927) has the molecular formula C20H24BFO3 and a molecular weight of 342.22 g/mol. Its IUPAC name is 2-(2-fluoro-3-methyl-6-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(2-fluoro-3-methyl-6-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID164890927
Molecular FormulaC20H24BFO3
Molecular Weight342.22 g/mol
Exact Mass342.18
IUPAC Name2-(2-fluoro-3-methyl-6-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCc1ccc(OCc2ccccc2)c(B2OC(C)(C)C(C)(C)O2)c1F
InChIInChI=1S/C20H24BFO3/c1-14-11-12-16(23-13-15-9-7-6-8-10-15)17(18(14)22)21-24-19(2,3)20(4,5)25-21/h6-12H,13H2,1-5H3
InChIKeyCOJANOWVKGWXED-UHFFFAOYSA-N
XLogP4.01
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 54.01
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

2,3-difluoro-1-methyl-4-phenylmethoxybenzene
CID 57470603
4,4,5,5-tetramethyl-2-(4-methyl-2-phenylmethoxyphenyl)-1,3,2-dioxaborolane
CID 138987086
2-(4-chloro-3-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 59846881
4,4,5,5-tetramethyl-2-(2-methyl-4-phenylmethoxyphenyl)-1,3,2-dioxaborolane
CID 83137097
4,4,5,5-tetramethyl-2-(4-methylsulfanyl-2-phenylmethoxyphenyl)-1,3,2-dioxaborolane
CID 166456071
2-(5-fluoro-3-phenylmethoxy-2-propan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164896051
2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 166595085
1-methyl-4-[2-methyl-6-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
CID 155777364
4-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyridine
CID 70958433
4,4,5,5-tetramethyl-2-[2-phenylmethoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-1,3,2-dioxaborolane
CID 140810430
2-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 163281441
2-fluoro-6-methyl-3-phenylmethoxybenzoic acid
CID 67053712

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-3-methyl-6-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(2-fluoro-3-methyl-6-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 164890927) is 2-(2-fluoro-3-methyl-6-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(2-fluoro-3-methyl-6-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(2-fluoro-3-methyl-6-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is Cc1ccc(OCc2ccccc2)c(B2OC(C)(C)C(C)(C)O2)c1F.
What is the InChIKey of 2-(2-fluoro-3-methyl-6-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is COJANOWVKGWXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BFO3/c1-14-11-12-16(23-13-15-9-7-6-8-10-15)17(18(14)22)21-24-19(2,3)20(4,5)25-21/h6-12H,13H2,1-5H3.
What are the key properties of 2-(2-fluoro-3-methyl-6-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(2-fluoro-3-methyl-6-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 342.22 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-3-methyl-6-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 164890927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).