4-(bromomethyl)-N-methyl-N-pentan-2-yl-2-(trifluoromethyl)aniline

C14H19BrF3N — CID 107080462

IUPAC4-(bromomethyl)-N-methyl-N-pentan-2-yl-2-(trifluoromethyl)aniline
SMILESCCCC(C)N(C)c1ccc(CBr)cc1C(F)(F)F
InChIInChI=1S/C14H19BrF3N/c1-4-5-10(2)19(3)13-7-6-11(9-15)8-12(13)14(16,17)18/h6-8,10H,4-5,9H2,1-3H3
InChIKeyAVJIDTXUMJGAPD-UHFFFAOYSA-N
MW338.21 g/mol
LogP5.23
Rot. Bonds5

About 4-(bromomethyl)-N-methyl-N-pentan-2-yl-2-(trifluoromethyl)aniline

4-(bromomethyl)-N-methyl-N-pentan-2-yl-2-(trifluoromethyl)aniline (PubChem CID 107080462) has the molecular formula C14H19BrF3N and a molecular weight of 338.21 g/mol. Its IUPAC name is 4-(bromomethyl)-N-methyl-N-pentan-2-yl-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(bromomethyl)-N-methyl-N-pentan-2-yl-2-(trifluoromethyl)aniline
PubChem CID107080462
Molecular FormulaC14H19BrF3N
Molecular Weight338.21 g/mol
Exact Mass337.07
IUPAC Name4-(bromomethyl)-N-methyl-N-pentan-2-yl-2-(trifluoromethyl)aniline
SMILESCCCC(C)N(C)c1ccc(CBr)cc1C(F)(F)F
InChIInChI=1S/C14H19BrF3N/c1-4-5-10(2)19(3)13-7-6-11(9-15)8-12(13)14(16,17)18/h6-8,10H,4-5,9H2,1-3H3
InChIKeyAVJIDTXUMJGAPD-UHFFFAOYSA-N
XLogP5.23
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.21
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(bromomethyl)-N-methyl-N-pentan-2-yl-2-(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

4-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-N-methyl-2-(trifluoromethyl)aniline
CID 107082138
4-(bromomethyl)-N,N-dibutyl-2-(trifluoromethyl)aniline
CID 107079764
4-(aminomethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-(trifluoromethyl)aniline
CID 112662366
4-(bromomethyl)-N-methyl-N-(pyridin-4-ylmethyl)-2-(trifluoromethyl)aniline
CID 107080359
4-(bromomethyl)-N-methyl-N-(2-methylphenyl)-2-(trifluoromethyl)aniline
CID 107082578
2-chloro-4-(chloromethyl)-N-methyl-N-pentan-2-ylaniline
CID 81151954
4-(bromomethyl)-1-fluoro-2-(trifluoromethyl)benzene;ethane
CID 155731469
5-bromo-2-(bromomethyl)-N-methyl-N-pentan-2-ylaniline
CID 107080465
2-[methyl(pentan-2-yl)amino]-5-(trifluoromethyl)benzoic acid
CID 63514147
4-(bromomethyl)-N-methyl-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)aniline
CID 107081236
4-(bromomethyl)-1-iodo-2-(trifluoromethyl)benzene
CID 98041510
4-[(tert-butylamino)methyl]-N,2-dimethyl-N-pentan-2-ylaniline
CID 63550593

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-methyl-N-pentan-2-yl-2-(trifluoromethyl)aniline?
The IUPAC name of 4-(bromomethyl)-N-methyl-N-pentan-2-yl-2-(trifluoromethyl)aniline (CID 107080462) is 4-(bromomethyl)-N-methyl-N-pentan-2-yl-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(bromomethyl)-N-methyl-N-pentan-2-yl-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-(bromomethyl)-N-methyl-N-pentan-2-yl-2-(trifluoromethyl)aniline is CCCC(C)N(C)c1ccc(CBr)cc1C(F)(F)F.
What is the InChIKey of 4-(bromomethyl)-N-methyl-N-pentan-2-yl-2-(trifluoromethyl)aniline?
The InChIKey is AVJIDTXUMJGAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrF3N/c1-4-5-10(2)19(3)13-7-6-11(9-15)8-12(13)14(16,17)18/h6-8,10H,4-5,9H2,1-3H3.
What are the key properties of 4-(bromomethyl)-N-methyl-N-pentan-2-yl-2-(trifluoromethyl)aniline?
4-(bromomethyl)-N-methyl-N-pentan-2-yl-2-(trifluoromethyl)aniline has a molecular weight of 338.21 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-methyl-N-pentan-2-yl-2-(trifluoromethyl)aniline is sourced from PubChem (CID 107080462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).