N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methyl-1-(2-methylphenyl)methanamine

C22H29BFNO2 — CID 113250301

IUPACN-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methyl-1-(2-methylphenyl)methanamine
SMILESCc1ccccc1CN(C)Cc1cc(F)cc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C22H29BFNO2/c1-16-9-7-8-10-18(16)15-25(6)14-17-11-19(13-20(24)12-17)23-26-21(2,3)22(4,5)27-23/h7-13H,14-15H2,1-6H3
InChIKeyWPJVEMCJGAHSPR-UHFFFAOYSA-N
MW369.29 g/mol
LogP4.07
Rot. Bonds5

About N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methyl-1-(2-methylphenyl)methanamine

N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methyl-1-(2-methylphenyl)methanamine (PubChem CID 113250301) has the molecular formula C22H29BFNO2 and a molecular weight of 369.29 g/mol. Its IUPAC name is N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methyl-1-(2-methylphenyl)methanamine.

Molecular Properties

Compound NameN-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methyl-1-(2-methylphenyl)methanamine
PubChem CID113250301
Molecular FormulaC22H29BFNO2
Molecular Weight369.29 g/mol
Exact Mass369.23
IUPAC NameN-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methyl-1-(2-methylphenyl)methanamine
SMILESCc1ccccc1CN(C)Cc1cc(F)cc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C22H29BFNO2/c1-16-9-7-8-10-18(16)15-25(6)14-17-11-19(13-20(24)12-17)23-26-21(2,3)22(4,5)27-23/h7-13H,14-15H2,1-6H3
InChIKeyWPJVEMCJGAHSPR-UHFFFAOYSA-N
XLogP4.07
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.29
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methyl-1-(2-methylphenyl)methanamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methyl-1-(2-methylphenyl)methanamine?
The IUPAC name of N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methyl-1-(2-methylphenyl)methanamine (CID 113250301) is N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methyl-1-(2-methylphenyl)methanamine.
What is the SMILES notation for N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methyl-1-(2-methylphenyl)methanamine?
The canonical SMILES for N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methyl-1-(2-methylphenyl)methanamine is Cc1ccccc1CN(C)Cc1cc(F)cc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methyl-1-(2-methylphenyl)methanamine?
The InChIKey is WPJVEMCJGAHSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BFNO2/c1-16-9-7-8-10-18(16)15-25(6)14-17-11-19(13-20(24)12-17)23-26-21(2,3)22(4,5)27-23/h7-13H,14-15H2,1-6H3.
What are the key properties of N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methyl-1-(2-methylphenyl)methanamine?
N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methyl-1-(2-methylphenyl)methanamine has a molecular weight of 369.29 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methyl-1-(2-methylphenyl)methanamine is sourced from PubChem (CID 113250301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).