2-(2-bromophenyl)sulfanyl-4-(trifluoromethyl)aniline

C13H9BrF3NS — CID 163301317

IUPAC2-(2-bromophenyl)sulfanyl-4-(trifluoromethyl)aniline
SMILESNc1ccc(C(F)(F)F)cc1Sc1ccccc1Br
InChIInChI=1S/C13H9BrF3NS/c14-9-3-1-2-4-11(9)19-12-7-8(13(15,16)17)5-6-10(12)18/h1-7H,18H2
InChIKeySDRIUNKYJMLVMH-UHFFFAOYSA-N
MW348.19 g/mol
LogP5.20
Rot. Bonds2

About 2-(2-bromophenyl)sulfanyl-4-(trifluoromethyl)aniline

2-(2-bromophenyl)sulfanyl-4-(trifluoromethyl)aniline (PubChem CID 163301317) has the molecular formula C13H9BrF3NS and a molecular weight of 348.19 g/mol. Its IUPAC name is 2-(2-bromophenyl)sulfanyl-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-(2-bromophenyl)sulfanyl-4-(trifluoromethyl)aniline
PubChem CID163301317
Molecular FormulaC13H9BrF3NS
Molecular Weight348.19 g/mol
Exact Mass346.96
IUPAC Name2-(2-bromophenyl)sulfanyl-4-(trifluoromethyl)aniline
SMILESNc1ccc(C(F)(F)F)cc1Sc1ccccc1Br
InChIInChI=1S/C13H9BrF3NS/c14-9-3-1-2-4-11(9)19-12-7-8(13(15,16)17)5-6-10(12)18/h1-7H,18H2
InChIKeySDRIUNKYJMLVMH-UHFFFAOYSA-N
XLogP5.20
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.19
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)sulfanyl-4-(trifluoromethyl)aniline?
The IUPAC name of 2-(2-bromophenyl)sulfanyl-4-(trifluoromethyl)aniline (CID 163301317) is 2-(2-bromophenyl)sulfanyl-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-(2-bromophenyl)sulfanyl-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-(2-bromophenyl)sulfanyl-4-(trifluoromethyl)aniline is Nc1ccc(C(F)(F)F)cc1Sc1ccccc1Br.
What is the InChIKey of 2-(2-bromophenyl)sulfanyl-4-(trifluoromethyl)aniline?
The InChIKey is SDRIUNKYJMLVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF3NS/c14-9-3-1-2-4-11(9)19-12-7-8(13(15,16)17)5-6-10(12)18/h1-7H,18H2.
What are the key properties of 2-(2-bromophenyl)sulfanyl-4-(trifluoromethyl)aniline?
2-(2-bromophenyl)sulfanyl-4-(trifluoromethyl)aniline has a molecular weight of 348.19 g/mol, XLogP of 5.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)sulfanyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 163301317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).