2-[5-fluoro-2-(3-phenylpropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C21H26BFO3 — CID 113249391

IUPAC2-[5-fluoro-2-(3-phenylpropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc(F)ccc2OCCCc2ccccc2)OC1(C)C
InChIInChI=1S/C21H26BFO3/c1-20(2)21(3,4)26-22(25-20)18-15-17(23)12-13-19(18)24-14-8-11-16-9-6-5-7-10-16/h5-7,9-10,12-13,15H,8,11,14H2,1-4H3
InChIKeyHVFDZMWFOLTELC-UHFFFAOYSA-N
MW356.25 g/mol
LogP4.14
Rot. Bonds6

About 2-[5-fluoro-2-(3-phenylpropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[5-fluoro-2-(3-phenylpropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 113249391) has the molecular formula C21H26BFO3 and a molecular weight of 356.25 g/mol. Its IUPAC name is 2-[5-fluoro-2-(3-phenylpropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[5-fluoro-2-(3-phenylpropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID113249391
Molecular FormulaC21H26BFO3
Molecular Weight356.25 g/mol
Exact Mass356.20
IUPAC Name2-[5-fluoro-2-(3-phenylpropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc(F)ccc2OCCCc2ccccc2)OC1(C)C
InChIInChI=1S/C21H26BFO3/c1-20(2)21(3,4)26-22(25-20)18-15-17(23)12-13-19(18)24-14-8-11-16-9-6-5-7-10-16/h5-7,9-10,12-13,15H,8,11,14H2,1-4H3
InChIKeyHVFDZMWFOLTELC-UHFFFAOYSA-N
XLogP4.14
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.25
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-fluoro-2-(2-phenoxyethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 113267956
tert-butyl N-[2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]carbamate
CID 162438360
2-[5-fluoro-2-(3-phenylpropoxy)phenyl]ethanamine
CID 107699954
potassium trifluoro-[5-fluoro-2-(3-phenylpropoxy)phenyl]boranuide
CID 113233035
4-fluoro-2-(3-phenylpropoxy)benzoic acid
CID 107014329
2-(5-fluoro-3-phenylmethoxy-2-propan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164896051
1-[5-fluoro-2-(4-phenylbutoxy)phenyl]-N-methylmethanamine
CID 107695266
3-(2-phenylethoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 170993688
4,4,5,5-tetramethyl-2-[2-phenylmethoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-1,3,2-dioxaborolane
CID 140810430
2-[2-(2-methoxyethoxy)-5-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79662747
3-fluoro-4-(3-phenylpropoxy)aniline
CID 26190137
2-[3-(5-fluorothiophen-2-yl)-4-(5-phenylpentoxy)phenyl]-4,4,5,5-tetramethyl-1,3-dioxolane
CID 67236447

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-(3-phenylpropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[5-fluoro-2-(3-phenylpropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 113249391) is 2-[5-fluoro-2-(3-phenylpropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[5-fluoro-2-(3-phenylpropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[5-fluoro-2-(3-phenylpropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2cc(F)ccc2OCCCc2ccccc2)OC1(C)C.
What is the InChIKey of 2-[5-fluoro-2-(3-phenylpropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is HVFDZMWFOLTELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BFO3/c1-20(2)21(3,4)26-22(25-20)18-15-17(23)12-13-19(18)24-14-8-11-16-9-6-5-7-10-16/h5-7,9-10,12-13,15H,8,11,14H2,1-4H3.
What are the key properties of 2-[5-fluoro-2-(3-phenylpropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[5-fluoro-2-(3-phenylpropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 356.25 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-(3-phenylpropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 113249391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).