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

C22H28BFO3 — CID 113249691

IUPAC2-[2-fluoro-5-[(4-propylphenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCc1ccc(OCc2ccc(F)c(B3OC(C)(C)C(C)(C)O3)c2)cc1
InChIInChI=1S/C22H28BFO3/c1-6-7-16-8-11-18(12-9-16)25-15-17-10-13-20(24)19(14-17)23-26-21(2,3)22(4,5)27-23/h8-14H,6-7,15H2,1-5H3
InChIKeyDJCGSECJRBZFJI-UHFFFAOYSA-N
MW370.27 g/mol
LogP4.66
Rot. Bonds6

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

2-[2-fluoro-5-[(4-propylphenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 113249691) has the molecular formula C22H28BFO3 and a molecular weight of 370.27 g/mol. Its IUPAC name is 2-[2-fluoro-5-[(4-propylphenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2-fluoro-5-[(4-propylphenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID113249691
Molecular FormulaC22H28BFO3
Molecular Weight370.27 g/mol
Exact Mass370.21
IUPAC Name2-[2-fluoro-5-[(4-propylphenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCc1ccc(OCc2ccc(F)c(B3OC(C)(C)C(C)(C)O3)c2)cc1
InChIInChI=1S/C22H28BFO3/c1-6-7-16-8-11-18(12-9-16)25-15-17-10-13-20(24)19(14-17)23-26-21(2,3)22(4,5)27-23/h8-14H,6-7,15H2,1-5H3
InChIKeyDJCGSECJRBZFJI-UHFFFAOYSA-N
XLogP4.66
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.27
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-fluoro-5-[(4-propylphenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-(ethoxymethyl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79661392
[2-fluoro-5-[(4-propylphenoxy)methyl]phenyl]boronic acid
CID 62548043
2-[5-[(2-chloro-5-fluorophenoxy)methyl]-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 114264310
2-fluoro-5-[(4-propylphenoxy)methyl]benzonitrile
CID 107882225
2-[4-[(4-chlorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134686812
1,2,3-trifluoro-5-[[4-(4-propylphenyl)phenoxy]methyl]benzene
CID 90411734
1-bromo-2,4-difluoro-3-[(4-propylphenoxy)methyl]benzene
CID 106269980
4-fluoro-2-[(4-propylphenoxy)methyl]aniline
CID 62548026
1-butyl-4-[(3-fluorophenyl)methoxy]benzene
CID 162218759
N-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclohexanamine
CID 53217306
4,4,5,5-tetramethyl-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3,2-dioxaborolane
CID 113249369
2-(2-fluoro-4-octoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 158403225

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-5-[(4-propylphenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[2-fluoro-5-[(4-propylphenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 113249691) is 2-[2-fluoro-5-[(4-propylphenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2-fluoro-5-[(4-propylphenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2-fluoro-5-[(4-propylphenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCCc1ccc(OCc2ccc(F)c(B3OC(C)(C)C(C)(C)O3)c2)cc1.
What is the InChIKey of 2-[2-fluoro-5-[(4-propylphenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is DJCGSECJRBZFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BFO3/c1-6-7-16-8-11-18(12-9-16)25-15-17-10-13-20(24)19(14-17)23-26-21(2,3)22(4,5)27-23/h8-14H,6-7,15H2,1-5H3.
What are the key properties of 2-[2-fluoro-5-[(4-propylphenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[2-fluoro-5-[(4-propylphenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 370.27 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-5-[(4-propylphenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 113249691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).