5-bromo-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline

C15H13BrF3NS — CID 43729507

IUPAC5-bromo-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline
SMILESCc1ccc(Br)cc1NCc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C15H13BrF3NS/c1-10-2-5-12(16)8-14(10)20-9-11-3-6-13(7-4-11)21-15(17,18)19/h2-8,20H,9H2,1H3
InChIKeyFNFVWVGGSXJHSI-UHFFFAOYSA-N
MW376.24 g/mol
LogP5.98
Rot. Bonds4

About 5-bromo-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline

5-bromo-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline (PubChem CID 43729507) has the molecular formula C15H13BrF3NS and a molecular weight of 376.24 g/mol. Its IUPAC name is 5-bromo-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline.

Molecular Properties

Compound Name5-bromo-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline
PubChem CID43729507
Molecular FormulaC15H13BrF3NS
Molecular Weight376.24 g/mol
Exact Mass374.99
IUPAC Name5-bromo-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline
SMILESCc1ccc(Br)cc1NCc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C15H13BrF3NS/c1-10-2-5-12(16)8-14(10)20-9-11-3-6-13(7-4-11)21-15(17,18)19/h2-8,20H,9H2,1H3
InChIKeyFNFVWVGGSXJHSI-UHFFFAOYSA-N
XLogP5.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.24
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-bromo-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline 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 5-bromo-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline?
The IUPAC name of 5-bromo-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline (CID 43729507) is 5-bromo-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline.
What is the SMILES notation for 5-bromo-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline?
The canonical SMILES for 5-bromo-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline is Cc1ccc(Br)cc1NCc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 5-bromo-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline?
The InChIKey is FNFVWVGGSXJHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF3NS/c1-10-2-5-12(16)8-14(10)20-9-11-3-6-13(7-4-11)21-15(17,18)19/h2-8,20H,9H2,1H3.
What are the key properties of 5-bromo-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline?
5-bromo-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline has a molecular weight of 376.24 g/mol, XLogP of 5.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline is sourced from PubChem (CID 43729507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).