N-(2-fluorophenyl)-N,4,4,5,5-pentamethyl-1,3,2-dioxaborolan-2-amine

C13H19BFNO2 — CID 172853164

IUPACN-(2-fluorophenyl)-N,4,4,5,5-pentamethyl-1,3,2-dioxaborolan-2-amine
SMILESCN(B1OC(C)(C)C(C)(C)O1)c1ccccc1F
InChIInChI=1S/C13H19BFNO2/c1-12(2)13(3,4)18-14(17-12)16(5)11-9-7-6-8-10(11)15/h6-9H,1-5H3
InChIKeyYINMSUPXRPPBCB-UHFFFAOYSA-N
MW251.11 g/mol
LogP2.85
Rot. Bonds2

About N-(2-fluorophenyl)-N,4,4,5,5-pentamethyl-1,3,2-dioxaborolan-2-amine

N-(2-fluorophenyl)-N,4,4,5,5-pentamethyl-1,3,2-dioxaborolan-2-amine (PubChem CID 172853164) has the molecular formula C13H19BFNO2 and a molecular weight of 251.11 g/mol. Its IUPAC name is N-(2-fluorophenyl)-N,4,4,5,5-pentamethyl-1,3,2-dioxaborolan-2-amine.

Molecular Properties

Compound NameN-(2-fluorophenyl)-N,4,4,5,5-pentamethyl-1,3,2-dioxaborolan-2-amine
PubChem CID172853164
Molecular FormulaC13H19BFNO2
Molecular Weight251.11 g/mol
Exact Mass251.15
IUPAC NameN-(2-fluorophenyl)-N,4,4,5,5-pentamethyl-1,3,2-dioxaborolan-2-amine
SMILESCN(B1OC(C)(C)C(C)(C)O1)c1ccccc1F
InChIInChI=1S/C13H19BFNO2/c1-12(2)13(3,4)18-14(17-12)16(5)11-9-7-6-8-10(11)15/h6-9H,1-5H3
InChIKeyYINMSUPXRPPBCB-UHFFFAOYSA-N
XLogP2.85
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.11
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(2-fluorophenyl)-N,4,4,5,5-pentamethyl-1,3,2-dioxaborolan-2-amine 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-(2-fluorophenyl)-N,4,4,5,5-pentamethyl-1,3,2-dioxaborolan-2-amine?
The IUPAC name of N-(2-fluorophenyl)-N,4,4,5,5-pentamethyl-1,3,2-dioxaborolan-2-amine (CID 172853164) is N-(2-fluorophenyl)-N,4,4,5,5-pentamethyl-1,3,2-dioxaborolan-2-amine.
What is the SMILES notation for N-(2-fluorophenyl)-N,4,4,5,5-pentamethyl-1,3,2-dioxaborolan-2-amine?
The canonical SMILES for N-(2-fluorophenyl)-N,4,4,5,5-pentamethyl-1,3,2-dioxaborolan-2-amine is CN(B1OC(C)(C)C(C)(C)O1)c1ccccc1F.
What is the InChIKey of N-(2-fluorophenyl)-N,4,4,5,5-pentamethyl-1,3,2-dioxaborolan-2-amine?
The InChIKey is YINMSUPXRPPBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BFNO2/c1-12(2)13(3,4)18-14(17-12)16(5)11-9-7-6-8-10(11)15/h6-9H,1-5H3.
What are the key properties of N-(2-fluorophenyl)-N,4,4,5,5-pentamethyl-1,3,2-dioxaborolan-2-amine?
N-(2-fluorophenyl)-N,4,4,5,5-pentamethyl-1,3,2-dioxaborolan-2-amine has a molecular weight of 251.11 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-N,4,4,5,5-pentamethyl-1,3,2-dioxaborolan-2-amine is sourced from PubChem (CID 172853164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).