trans-(2S,6S)-3-(hydroxymethyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol

C12H16F3N3O3 — CID 171558147

About trans-(2S,6S)-3-(hydroxymethyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol

trans-(2S,6S)-3-(hydroxymethyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol (PubChem CID 171558147) has the molecular formula C12H16F3N3O3 and a molecular weight of 307.27 g/mol. Its IUPAC name is trans-(2S,6S)-3-(hydroxymethyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol.

Molecular Properties

• Compound Name: trans-(2S,6S)-3-(hydroxymethyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol
• PubChem CID: 171558147
• Molecular Formula: C12H16F3N3O3
• Molecular Weight: 307.27 g/mol
• Exact Mass: 307.11
• IUPAC Name: trans-(2S,6S)-3-(hydroxymethyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol
• SMILES: OCC1CC[C@H](Nc2cncc(C(F)(F)F)n2)C(O)[C@H]1O
• InChI: InChI=1S/C12H16F3N3O3/c13-12(14,15)8-3-16-4-9(18-8)17-7-2-1-6(5-19)10(20)11(7)21/h3-4,6-7,10-11,19-21H,1-2,5H2,(H,17,18)/t6?,7-,10-,11?/m0/s1
• InChIKey: NSIJACQTLSBMNO-WROLHMAMSA-N
• XLogP: 0.40
• TPSA: 98.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	307.27
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of trans-(2S,6S)-3-(hydroxymethyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol?

The IUPAC name of trans-(2S,6S)-3-(hydroxymethyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol (CID 171558147) is trans-(2S,6S)-3-(hydroxymethyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol.

What is the SMILES notation for trans-(2S,6S)-3-(hydroxymethyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol?

The canonical SMILES for trans-(2S,6S)-3-(hydroxymethyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol is OCC1CC[C@H](Nc2cncc(C(F)(F)F)n2)C(O)[C@H]1O.

What is the InChIKey of trans-(2S,6S)-3-(hydroxymethyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol?

The InChIKey is NSIJACQTLSBMNO-WROLHMAMSA-N. The full InChI is InChI=1S/C12H16F3N3O3/c13-12(14,15)8-3-16-4-9(18-8)17-7-2-1-6(5-19)10(20)11(7)21/h3-4,6-7,10-11,19-21H,1-2,5H2,(H,17,18)/t6?,7-,10-,11?/m0/s1.

What are the key properties of trans-(2S,6S)-3-(hydroxymethyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol?

trans-(2S,6S)-3-(hydroxymethyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol has a molecular weight of 307.27 g/mol, XLogP of 0.40, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(2S,6S)-3-(hydroxymethyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol is sourced from PubChem (CID 171558147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).