3-(5-chloropyrazin-2-yl)sulfanyl-2-(trifluoromethyl)aniline

C11H7ClF3N3S — CID 174941583

IUPAC3-(5-chloropyrazin-2-yl)sulfanyl-2-(trifluoromethyl)aniline
SMILESNc1cccc(Sc2cnc(Cl)cn2)c1C(F)(F)F
InChIInChI=1S/C11H7ClF3N3S/c12-8-4-18-9(5-17-8)19-7-3-1-2-6(16)10(7)11(13,14)15/h1-5H,16H2
InChIKeyTTZMQLBUIXFCSC-UHFFFAOYSA-N
MW305.71 g/mol
LogP3.88
Rot. Bonds2

About 3-(5-chloropyrazin-2-yl)sulfanyl-2-(trifluoromethyl)aniline

3-(5-chloropyrazin-2-yl)sulfanyl-2-(trifluoromethyl)aniline (PubChem CID 174941583) has the molecular formula C11H7ClF3N3S and a molecular weight of 305.71 g/mol. Its IUPAC name is 3-(5-chloropyrazin-2-yl)sulfanyl-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-(5-chloropyrazin-2-yl)sulfanyl-2-(trifluoromethyl)aniline
PubChem CID174941583
Molecular FormulaC11H7ClF3N3S
Molecular Weight305.71 g/mol
Exact Mass305.00
IUPAC Name3-(5-chloropyrazin-2-yl)sulfanyl-2-(trifluoromethyl)aniline
SMILESNc1cccc(Sc2cnc(Cl)cn2)c1C(F)(F)F
InChIInChI=1S/C11H7ClF3N3S/c12-8-4-18-9(5-17-8)19-7-3-1-2-6(16)10(7)11(13,14)15/h1-5H,16H2
InChIKeyTTZMQLBUIXFCSC-UHFFFAOYSA-N
XLogP3.88
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.71
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloropyrazin-2-yl)sulfanyl-2-(trifluoromethyl)aniline?
The IUPAC name of 3-(5-chloropyrazin-2-yl)sulfanyl-2-(trifluoromethyl)aniline (CID 174941583) is 3-(5-chloropyrazin-2-yl)sulfanyl-2-(trifluoromethyl)aniline.
What is the SMILES notation for 3-(5-chloropyrazin-2-yl)sulfanyl-2-(trifluoromethyl)aniline?
The canonical SMILES for 3-(5-chloropyrazin-2-yl)sulfanyl-2-(trifluoromethyl)aniline is Nc1cccc(Sc2cnc(Cl)cn2)c1C(F)(F)F.
What is the InChIKey of 3-(5-chloropyrazin-2-yl)sulfanyl-2-(trifluoromethyl)aniline?
The InChIKey is TTZMQLBUIXFCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3N3S/c12-8-4-18-9(5-17-8)19-7-3-1-2-6(16)10(7)11(13,14)15/h1-5H,16H2.
What are the key properties of 3-(5-chloropyrazin-2-yl)sulfanyl-2-(trifluoromethyl)aniline?
3-(5-chloropyrazin-2-yl)sulfanyl-2-(trifluoromethyl)aniline has a molecular weight of 305.71 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloropyrazin-2-yl)sulfanyl-2-(trifluoromethyl)aniline is sourced from PubChem (CID 174941583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).