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

C21H27BFNO2 — CID 113249425

IUPACN-[(3-fluorophenyl)methyl]-N-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
SMILESCN(Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)Cc1cccc(F)c1
InChIInChI=1S/C21H27BFNO2/c1-20(2)21(3,4)26-22(25-20)18-11-9-16(10-12-18)14-24(5)15-17-7-6-8-19(23)13-17/h6-13H,14-15H2,1-5H3
InChIKeyZTWSCUZHGUAOJF-UHFFFAOYSA-N
MW355.26 g/mol
LogP3.76
Rot. Bonds5

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

N-[(3-fluorophenyl)methyl]-N-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine (PubChem CID 113249425) has the molecular formula C21H27BFNO2 and a molecular weight of 355.26 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-N-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-N-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
PubChem CID113249425
Molecular FormulaC21H27BFNO2
Molecular Weight355.26 g/mol
Exact Mass355.21
IUPAC NameN-[(3-fluorophenyl)methyl]-N-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
SMILESCN(Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)Cc1cccc(F)c1
InChIInChI=1S/C21H27BFNO2/c1-20(2)21(3,4)26-22(25-20)18-11-9-16(10-12-18)14-24(5)15-17-7-6-8-19(23)13-17/h6-13H,14-15H2,1-5H3
InChIKeyZTWSCUZHGUAOJF-UHFFFAOYSA-N
XLogP3.76
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-N-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine?
The IUPAC name of N-[(3-fluorophenyl)methyl]-N-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine (CID 113249425) is N-[(3-fluorophenyl)methyl]-N-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-N-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-N-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine is CN(Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)Cc1cccc(F)c1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-N-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine?
The InChIKey is ZTWSCUZHGUAOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BFNO2/c1-20(2)21(3,4)26-22(25-20)18-11-9-16(10-12-18)14-24(5)15-17-7-6-8-19(23)13-17/h6-13H,14-15H2,1-5H3.
What are the key properties of N-[(3-fluorophenyl)methyl]-N-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine?
N-[(3-fluorophenyl)methyl]-N-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine has a molecular weight of 355.26 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-N-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine is sourced from PubChem (CID 113249425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).