2-(trichloromethyl)-3-[4-(trifluoromethyl)phenyl]sulfanylquinoxaline

C16H8Cl3F3N2S — CID 164616464

IUPAC2-(trichloromethyl)-3-[4-(trifluoromethyl)phenyl]sulfanylquinoxaline
SMILESFC(F)(F)c1ccc(Sc2nc3ccccc3nc2C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C16H8Cl3F3N2S/c17-15(18,19)13-14(24-12-4-2-1-3-11(12)23-13)25-10-7-5-9(6-8-10)16(20,21)22/h1-8H
InChIKeyHBINSMDREMHKEI-UHFFFAOYSA-N
MW423.67 g/mol
LogP6.63
Rot. Bonds2

About 2-(trichloromethyl)-3-[4-(trifluoromethyl)phenyl]sulfanylquinoxaline

2-(trichloromethyl)-3-[4-(trifluoromethyl)phenyl]sulfanylquinoxaline (PubChem CID 164616464) has the molecular formula C16H8Cl3F3N2S and a molecular weight of 423.67 g/mol. Its IUPAC name is 2-(trichloromethyl)-3-[4-(trifluoromethyl)phenyl]sulfanylquinoxaline.

Molecular Properties

Compound Name2-(trichloromethyl)-3-[4-(trifluoromethyl)phenyl]sulfanylquinoxaline
PubChem CID164616464
Molecular FormulaC16H8Cl3F3N2S
Molecular Weight423.67 g/mol
Exact Mass421.94
IUPAC Name2-(trichloromethyl)-3-[4-(trifluoromethyl)phenyl]sulfanylquinoxaline
SMILESFC(F)(F)c1ccc(Sc2nc3ccccc3nc2C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C16H8Cl3F3N2S/c17-15(18,19)13-14(24-12-4-2-1-3-11(12)23-13)25-10-7-5-9(6-8-10)16(20,21)22/h1-8H
InChIKeyHBINSMDREMHKEI-UHFFFAOYSA-N
XLogP6.63
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.67
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(trichloromethyl)-3-[4-(trifluoromethyl)phenyl]sulfanylquinoxaline?
The IUPAC name of 2-(trichloromethyl)-3-[4-(trifluoromethyl)phenyl]sulfanylquinoxaline (CID 164616464) is 2-(trichloromethyl)-3-[4-(trifluoromethyl)phenyl]sulfanylquinoxaline.
What is the SMILES notation for 2-(trichloromethyl)-3-[4-(trifluoromethyl)phenyl]sulfanylquinoxaline?
The canonical SMILES for 2-(trichloromethyl)-3-[4-(trifluoromethyl)phenyl]sulfanylquinoxaline is FC(F)(F)c1ccc(Sc2nc3ccccc3nc2C(Cl)(Cl)Cl)cc1.
What is the InChIKey of 2-(trichloromethyl)-3-[4-(trifluoromethyl)phenyl]sulfanylquinoxaline?
The InChIKey is HBINSMDREMHKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl3F3N2S/c17-15(18,19)13-14(24-12-4-2-1-3-11(12)23-13)25-10-7-5-9(6-8-10)16(20,21)22/h1-8H.
What are the key properties of 2-(trichloromethyl)-3-[4-(trifluoromethyl)phenyl]sulfanylquinoxaline?
2-(trichloromethyl)-3-[4-(trifluoromethyl)phenyl]sulfanylquinoxaline has a molecular weight of 423.67 g/mol, XLogP of 6.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trichloromethyl)-3-[4-(trifluoromethyl)phenyl]sulfanylquinoxaline is sourced from PubChem (CID 164616464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).