1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]amino]propane-2,2-dithiol

C9H10ClF3N2S2 — CID 151339407

IUPAC1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]amino]propane-2,2-dithiol
SMILESCC(S)(S)CNc1ccc(C(F)(F)F)nc1Cl
InChIInChI=1S/C9H10ClF3N2S2/c1-8(16,17)4-14-5-2-3-6(9(11,12)13)15-7(5)10/h2-3,14,16-17H,4H2,1H3
InChIKeyOKDKMMKPJXJXMV-UHFFFAOYSA-N
MW302.77 g/mol
LogP3.74
Rot. Bonds3

About 1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]amino]propane-2,2-dithiol

1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]amino]propane-2,2-dithiol (PubChem CID 151339407) has the molecular formula C9H10ClF3N2S2 and a molecular weight of 302.77 g/mol. Its IUPAC name is 1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]amino]propane-2,2-dithiol.

Molecular Properties

Compound Name1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]amino]propane-2,2-dithiol
PubChem CID151339407
Molecular FormulaC9H10ClF3N2S2
Molecular Weight302.77 g/mol
Exact Mass301.99
IUPAC Name1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]amino]propane-2,2-dithiol
SMILESCC(S)(S)CNc1ccc(C(F)(F)F)nc1Cl
InChIInChI=1S/C9H10ClF3N2S2/c1-8(16,17)4-14-5-2-3-6(9(11,12)13)15-7(5)10/h2-3,14,16-17H,4H2,1H3
InChIKeyOKDKMMKPJXJXMV-UHFFFAOYSA-N
XLogP3.74
TPSA24.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.77
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]amino]propane-2,2-dithiol?
The IUPAC name of 1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]amino]propane-2,2-dithiol (CID 151339407) is 1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]amino]propane-2,2-dithiol.
What is the SMILES notation for 1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]amino]propane-2,2-dithiol?
The canonical SMILES for 1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]amino]propane-2,2-dithiol is CC(S)(S)CNc1ccc(C(F)(F)F)nc1Cl.
What is the InChIKey of 1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]amino]propane-2,2-dithiol?
The InChIKey is OKDKMMKPJXJXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClF3N2S2/c1-8(16,17)4-14-5-2-3-6(9(11,12)13)15-7(5)10/h2-3,14,16-17H,4H2,1H3.
What are the key properties of 1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]amino]propane-2,2-dithiol?
1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]amino]propane-2,2-dithiol has a molecular weight of 302.77 g/mol, XLogP of 3.74, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]amino]propane-2,2-dithiol is sourced from PubChem (CID 151339407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).