N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)aniline;hydrochloride

C14H20BClF3NO2 — CID 75486671

IUPACN-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)aniline;hydrochloride
SMILESCNc1ccc(B2OC(C)(C)C(C)(C)O2)cc1C(F)(F)F.Cl
InChIInChI=1S/C14H19BF3NO2.ClH/c1-12(2)13(3,4)21-15(20-12)9-6-7-11(19-5)10(8-9)14(16,17)18;/h6-8,19H,1-5H3;1H
InChIKeyXETFUBKKPZFJMG-UHFFFAOYSA-N
MW337.58 g/mol
LogP3.47
Rot. Bonds2

About N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)aniline;hydrochloride

N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)aniline;hydrochloride (PubChem CID 75486671) has the molecular formula C14H20BClF3NO2 and a molecular weight of 337.58 g/mol. Its IUPAC name is N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)aniline;hydrochloride.

Molecular Properties

Compound NameN-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)aniline;hydrochloride
PubChem CID75486671
Molecular FormulaC14H20BClF3NO2
Molecular Weight337.58 g/mol
Exact Mass337.12
IUPAC NameN-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)aniline;hydrochloride
SMILESCNc1ccc(B2OC(C)(C)C(C)(C)O2)cc1C(F)(F)F.Cl
InChIInChI=1S/C14H19BF3NO2.ClH/c1-12(2)13(3,4)21-15(20-12)9-6-7-11(19-5)10(8-9)14(16,17)18;/h6-8,19H,1-5H3;1H
InChIKeyXETFUBKKPZFJMG-UHFFFAOYSA-N
XLogP3.47
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.58
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)aniline;hydrochloride 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-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)aniline;hydrochloride?
The IUPAC name of N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)aniline;hydrochloride (CID 75486671) is N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)aniline;hydrochloride.
What is the SMILES notation for N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)aniline;hydrochloride?
The canonical SMILES for N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)aniline;hydrochloride is CNc1ccc(B2OC(C)(C)C(C)(C)O2)cc1C(F)(F)F.Cl.
What is the InChIKey of N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)aniline;hydrochloride?
The InChIKey is XETFUBKKPZFJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BF3NO2.ClH/c1-12(2)13(3,4)21-15(20-12)9-6-7-11(19-5)10(8-9)14(16,17)18;/h6-8,19H,1-5H3;1H.
What are the key properties of N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)aniline;hydrochloride?
N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)aniline;hydrochloride has a molecular weight of 337.58 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)aniline;hydrochloride is sourced from PubChem (CID 75486671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).