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

C14H19BF3NO2 — CID 75486665

IUPACN-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)aniline
SMILESCNc1cc(C(F)(F)F)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H19BF3NO2/c1-12(2)13(3,4)21-15(20-12)10-7-6-9(14(16,17)18)8-11(10)19-5/h6-8,19H,1-5H3
InChIKeyBBYXQKQNGLXQDD-UHFFFAOYSA-N
MW301.12 g/mol
LogP3.05
Rot. Bonds2

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

N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)aniline (PubChem CID 75486665) has the molecular formula C14H19BF3NO2 and a molecular weight of 301.12 g/mol. Its IUPAC name is N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)aniline
PubChem CID75486665
Molecular FormulaC14H19BF3NO2
Molecular Weight301.12 g/mol
Exact Mass301.15
IUPAC NameN-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)aniline
SMILESCNc1cc(C(F)(F)F)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H19BF3NO2/c1-12(2)13(3,4)21-15(20-12)10-7-6-9(14(16,17)18)8-11(10)19-5/h6-8,19H,1-5H3
InChIKeyBBYXQKQNGLXQDD-UHFFFAOYSA-N
XLogP3.05
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.12
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 57362342
2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)aniline
CID 66587508
N-methyl-3-(trifluoromethyl)aniline
CID 2783214
N-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamide
CID 2774007
N-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 11957892
5-Methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 17750209
3-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 17750210
(4-(Phenylaminomethyl)phenyl)-boronic acid pinacol ester
CID 17750276
tert-Butyl (5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)carbamate
CID 46737997
3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)aniline
CID 53217135
tert-Butyl (3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)carbamate
CID 53217224
3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)benzenamine
CID 69461876

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)aniline?
The IUPAC name of N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)aniline (CID 75486665) is N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)aniline?
The canonical SMILES for N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)aniline is CNc1cc(C(F)(F)F)ccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)aniline?
The InChIKey is BBYXQKQNGLXQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BF3NO2/c1-12(2)13(3,4)21-15(20-12)10-7-6-9(14(16,17)18)8-11(10)19-5/h6-8,19H,1-5H3.
What are the key properties of N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)aniline?
N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)aniline has a molecular weight of 301.12 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 75486665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).