2-[[4,6-bis(trifluoromethyl)-2-pyridinyl]disulfanyl]-4,6-bis(trifluoromethyl)pyridine

C14H4F12N2S2 — CID 18951402

IUPAC2-[[4,6-bis(trifluoromethyl)-2-pyridinyl]disulfanyl]-4,6-bis(trifluoromethyl)pyridine
SMILESFC(F)(F)c1cc(SSc2cc(C(F)(F)F)cc(C(F)(F)F)n2)nc(C(F)(F)F)c1
InChIInChI=1S/C14H4F12N2S2/c15-11(16,17)5-1-7(13(21,22)23)27-9(3-5)29-30-10-4-6(12(18,19)20)2-8(28-10)14(24,25)26/h1-4H
InChIKeyAUDPXONNQHLGBE-UHFFFAOYSA-N
MW492.31 g/mol
LogP7.35
Rot. Bonds3

About 2-[[4,6-bis(trifluoromethyl)-2-pyridinyl]disulfanyl]-4,6-bis(trifluoromethyl)pyridine

2-[[4,6-bis(trifluoromethyl)-2-pyridinyl]disulfanyl]-4,6-bis(trifluoromethyl)pyridine (PubChem CID 18951402) has the molecular formula C14H4F12N2S2 and a molecular weight of 492.31 g/mol. Its IUPAC name is 2-[[4,6-bis(trifluoromethyl)-2-pyridinyl]disulfanyl]-4,6-bis(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[[4,6-bis(trifluoromethyl)-2-pyridinyl]disulfanyl]-4,6-bis(trifluoromethyl)pyridine
PubChem CID18951402
Molecular FormulaC14H4F12N2S2
Molecular Weight492.31 g/mol
Exact Mass491.96
IUPAC Name2-[[4,6-bis(trifluoromethyl)-2-pyridinyl]disulfanyl]-4,6-bis(trifluoromethyl)pyridine
SMILESFC(F)(F)c1cc(SSc2cc(C(F)(F)F)cc(C(F)(F)F)n2)nc(C(F)(F)F)c1
InChIInChI=1S/C14H4F12N2S2/c15-11(16,17)5-1-7(13(21,22)23)27-9(3-5)29-30-10-4-6(12(18,19)20)2-8(28-10)14(24,25)26/h1-4H
InChIKeyAUDPXONNQHLGBE-UHFFFAOYSA-N
XLogP7.35
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.31
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4,6-bis(trifluoromethyl)-2-pyridinyl]disulfanyl]-4,6-bis(trifluoromethyl)pyridine?
The IUPAC name of 2-[[4,6-bis(trifluoromethyl)-2-pyridinyl]disulfanyl]-4,6-bis(trifluoromethyl)pyridine (CID 18951402) is 2-[[4,6-bis(trifluoromethyl)-2-pyridinyl]disulfanyl]-4,6-bis(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[[4,6-bis(trifluoromethyl)-2-pyridinyl]disulfanyl]-4,6-bis(trifluoromethyl)pyridine?
The canonical SMILES for 2-[[4,6-bis(trifluoromethyl)-2-pyridinyl]disulfanyl]-4,6-bis(trifluoromethyl)pyridine is FC(F)(F)c1cc(SSc2cc(C(F)(F)F)cc(C(F)(F)F)n2)nc(C(F)(F)F)c1.
What is the InChIKey of 2-[[4,6-bis(trifluoromethyl)-2-pyridinyl]disulfanyl]-4,6-bis(trifluoromethyl)pyridine?
The InChIKey is AUDPXONNQHLGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H4F12N2S2/c15-11(16,17)5-1-7(13(21,22)23)27-9(3-5)29-30-10-4-6(12(18,19)20)2-8(28-10)14(24,25)26/h1-4H.
What are the key properties of 2-[[4,6-bis(trifluoromethyl)-2-pyridinyl]disulfanyl]-4,6-bis(trifluoromethyl)pyridine?
2-[[4,6-bis(trifluoromethyl)-2-pyridinyl]disulfanyl]-4,6-bis(trifluoromethyl)pyridine has a molecular weight of 492.31 g/mol, XLogP of 7.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,6-bis(trifluoromethyl)-2-pyridinyl]disulfanyl]-4,6-bis(trifluoromethyl)pyridine is sourced from PubChem (CID 18951402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).