4-bromo-N-methylsulfanyl-3-(trifluoromethyl)aniline

C8H7BrF3NS — CID 144982396

IUPAC4-bromo-N-methylsulfanyl-3-(trifluoromethyl)aniline
SMILESCSNc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C8H7BrF3NS/c1-14-13-5-2-3-7(9)6(4-5)8(10,11)12/h2-4,13H,1H3
InChIKeyAYYLHHRVYKQFHU-UHFFFAOYSA-N
MW286.12 g/mol
LogP4.16
Rot. Bonds2

About 4-bromo-N-methylsulfanyl-3-(trifluoromethyl)aniline

4-bromo-N-methylsulfanyl-3-(trifluoromethyl)aniline (PubChem CID 144982396) has the molecular formula C8H7BrF3NS and a molecular weight of 286.12 g/mol. Its IUPAC name is 4-bromo-N-methylsulfanyl-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-methylsulfanyl-3-(trifluoromethyl)aniline
PubChem CID144982396
Molecular FormulaC8H7BrF3NS
Molecular Weight286.12 g/mol
Exact Mass284.94
IUPAC Name4-bromo-N-methylsulfanyl-3-(trifluoromethyl)aniline
SMILESCSNc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C8H7BrF3NS/c1-14-13-5-2-3-7(9)6(4-5)8(10,11)12/h2-4,13H,1H3
InChIKeyAYYLHHRVYKQFHU-UHFFFAOYSA-N
XLogP4.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-methylsulfanyl-3-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-N-methylsulfanyl-3-(trifluoromethyl)aniline (CID 144982396) is 4-bromo-N-methylsulfanyl-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-N-methylsulfanyl-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-N-methylsulfanyl-3-(trifluoromethyl)aniline is CSNc1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 4-bromo-N-methylsulfanyl-3-(trifluoromethyl)aniline?
The InChIKey is AYYLHHRVYKQFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF3NS/c1-14-13-5-2-3-7(9)6(4-5)8(10,11)12/h2-4,13H,1H3.
What are the key properties of 4-bromo-N-methylsulfanyl-3-(trifluoromethyl)aniline?
4-bromo-N-methylsulfanyl-3-(trifluoromethyl)aniline has a molecular weight of 286.12 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-methylsulfanyl-3-(trifluoromethyl)aniline is sourced from PubChem (CID 144982396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).