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

C15H13BrF3NS — CID 63462966

IUPAC3-bromo-4-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline
SMILESCc1ccc(NCc2ccc(SC(F)(F)F)cc2)cc1Br
InChIInChI=1S/C15H13BrF3NS/c1-10-2-5-12(8-14(10)16)20-9-11-3-6-13(7-4-11)21-15(17,18)19/h2-8,20H,9H2,1H3
InChIKeyQWZBJHBPJWRQPO-UHFFFAOYSA-N
MW376.24 g/mol
LogP5.98
Rot. Bonds4

About 3-bromo-4-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline

3-bromo-4-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline (PubChem CID 63462966) has the molecular formula C15H13BrF3NS and a molecular weight of 376.24 g/mol. Its IUPAC name is 3-bromo-4-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline.

Molecular Properties

Compound Name3-bromo-4-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline
PubChem CID63462966
Molecular FormulaC15H13BrF3NS
Molecular Weight376.24 g/mol
Exact Mass374.99
IUPAC Name3-bromo-4-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline
SMILESCc1ccc(NCc2ccc(SC(F)(F)F)cc2)cc1Br
InChIInChI=1S/C15H13BrF3NS/c1-10-2-5-12(8-14(10)16)20-9-11-3-6-13(7-4-11)21-15(17,18)19/h2-8,20H,9H2,1H3
InChIKeyQWZBJHBPJWRQPO-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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline?
The IUPAC name of 3-bromo-4-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline (CID 63462966) is 3-bromo-4-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline.
What is the SMILES notation for 3-bromo-4-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline?
The canonical SMILES for 3-bromo-4-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline is Cc1ccc(NCc2ccc(SC(F)(F)F)cc2)cc1Br.
What is the InChIKey of 3-bromo-4-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline?
The InChIKey is QWZBJHBPJWRQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF3NS/c1-10-2-5-12(8-14(10)16)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 3-bromo-4-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline?
3-bromo-4-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 3-bromo-4-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline is sourced from PubChem (CID 63462966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).