N-[(2-aminophenyl)methyl]-2-bromo-N-methyl-4-(trifluoromethyl)aniline

C15H14BrF3N2 — CID 115511992

IUPACN-[(2-aminophenyl)methyl]-2-bromo-N-methyl-4-(trifluoromethyl)aniline
SMILESCN(Cc1ccccc1N)c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C15H14BrF3N2/c1-21(9-10-4-2-3-5-13(10)20)14-7-6-11(8-12(14)16)15(17,18)19/h2-8H,9,20H2,1H3
InChIKeyPUDJVZFZDQRDNE-UHFFFAOYSA-N
MW359.19 g/mol
LogP4.69
Rot. Bonds3

About N-[(2-aminophenyl)methyl]-2-bromo-N-methyl-4-(trifluoromethyl)aniline

N-[(2-aminophenyl)methyl]-2-bromo-N-methyl-4-(trifluoromethyl)aniline (PubChem CID 115511992) has the molecular formula C15H14BrF3N2 and a molecular weight of 359.19 g/mol. Its IUPAC name is N-[(2-aminophenyl)methyl]-2-bromo-N-methyl-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(2-aminophenyl)methyl]-2-bromo-N-methyl-4-(trifluoromethyl)aniline
PubChem CID115511992
Molecular FormulaC15H14BrF3N2
Molecular Weight359.19 g/mol
Exact Mass358.03
IUPAC NameN-[(2-aminophenyl)methyl]-2-bromo-N-methyl-4-(trifluoromethyl)aniline
SMILESCN(Cc1ccccc1N)c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C15H14BrF3N2/c1-21(9-10-4-2-3-5-13(10)20)14-7-6-11(8-12(14)16)15(17,18)19/h2-8H,9,20H2,1H3
InChIKeyPUDJVZFZDQRDNE-UHFFFAOYSA-N
XLogP4.69
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.19
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-N-[(2-bromophenyl)methyl]-4-N-methyl-6-(trifluoromethyl)pyridine-3,4-diamine
CID 106747402
2-[[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]methyl]phenol
CID 72722956
1-N-methyl-1-N-(thiophen-2-ylmethyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 43527368
4-[(2-aminophenyl)methyl-methylamino]-3-fluorobenzamide
CID 60869436
4-(1-aminoethyl)-2-bromo-N-[(2-fluorophenyl)methyl]-N-methylaniline
CID 62910058
3-bromo-4-[(2-fluorophenyl)methyl-methylamino]benzoic acid
CID 82801528
4-(1-aminoethyl)-2-bromo-N-[(2-bromophenyl)methyl]-N-methylaniline
CID 63534132
2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]aniline
CID 43458546
N-benzyl-2-iodo-N-methyl-4-(trifluoromethyl)aniline
CID 162539273
2-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]aniline;ethane
CID 144833057
2-bromo-N-methyl-N-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)aniline
CID 115511896
N-[(3-aminophenyl)methyl]-2-fluoro-N-methyl-4-(trifluoromethyl)aniline
CID 107303897

Frequently Asked Questions

What is the IUPAC name of N-[(2-aminophenyl)methyl]-2-bromo-N-methyl-4-(trifluoromethyl)aniline?
The IUPAC name of N-[(2-aminophenyl)methyl]-2-bromo-N-methyl-4-(trifluoromethyl)aniline (CID 115511992) is N-[(2-aminophenyl)methyl]-2-bromo-N-methyl-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(2-aminophenyl)methyl]-2-bromo-N-methyl-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[(2-aminophenyl)methyl]-2-bromo-N-methyl-4-(trifluoromethyl)aniline is CN(Cc1ccccc1N)c1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of N-[(2-aminophenyl)methyl]-2-bromo-N-methyl-4-(trifluoromethyl)aniline?
The InChIKey is PUDJVZFZDQRDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF3N2/c1-21(9-10-4-2-3-5-13(10)20)14-7-6-11(8-12(14)16)15(17,18)19/h2-8H,9,20H2,1H3.
What are the key properties of N-[(2-aminophenyl)methyl]-2-bromo-N-methyl-4-(trifluoromethyl)aniline?
N-[(2-aminophenyl)methyl]-2-bromo-N-methyl-4-(trifluoromethyl)aniline has a molecular weight of 359.19 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-aminophenyl)methyl]-2-bromo-N-methyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 115511992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).