trans-(1S,6S)-2,2,6-trideuterio-1-(3-deuteriooxyphenyl)-6-[[methyl(trideuteriomethyl)amino]methyl]cyclohexan-1-ol

C15H23NO2 — CID 25183260

IUPACtrans-(1S,6S)-2,2,6-trideuterio-1-(3-deuteriooxyphenyl)-6-[[methyl(trideuteriomethyl)amino]methyl]cyclohexan-1-ol
SMILES[2H]Oc1cccc([C@]2(O)C([2H])([2H])CCC[C@@]2([2H])CN(C)C([2H])([2H])[2H])c1
InChIInChI=1S/C15H23NO2/c1-16(2)11-13-6-3-4-9-15(13,18)12-7-5-8-14(17)10-12/h5,7-8,10,13,17-18H,3-4,6,9,11H2,1-2H3/t13-,15+/m0/s1/i1D3,9D2,13D/hD
InChIKeyUWJUQVWARXYRCG-QNFDDFJUSA-N
MW256.40 g/mol
LogP2.33
Rot. Bonds5

About trans-(1S,6S)-2,2,6-trideuterio-1-(3-deuteriooxyphenyl)-6-[[methyl(trideuteriomethyl)amino]methyl]cyclohexan-1-ol

trans-(1S,6S)-2,2,6-trideuterio-1-(3-deuteriooxyphenyl)-6-[[methyl(trideuteriomethyl)amino]methyl]cyclohexan-1-ol (PubChem CID 25183260) has the molecular formula C15H23NO2 and a molecular weight of 256.40 g/mol. Its IUPAC name is trans-(1S,6S)-2,2,6-trideuterio-1-(3-deuteriooxyphenyl)-6-[[methyl(trideuteriomethyl)amino]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,6S)-2,2,6-trideuterio-1-(3-deuteriooxyphenyl)-6-[[methyl(trideuteriomethyl)amino]methyl]cyclohexan-1-ol
PubChem CID25183260
Molecular FormulaC15H23NO2
Molecular Weight256.40 g/mol
Exact Mass256.22
IUPAC Nametrans-(1S,6S)-2,2,6-trideuterio-1-(3-deuteriooxyphenyl)-6-[[methyl(trideuteriomethyl)amino]methyl]cyclohexan-1-ol
SMILES[2H]Oc1cccc([C@]2(O)C([2H])([2H])CCC[C@@]2([2H])CN(C)C([2H])([2H])[2H])c1
InChIInChI=1S/C15H23NO2/c1-16(2)11-13-6-3-4-9-15(13,18)12-7-5-8-14(17)10-12/h5,7-8,10,13,17-18H,3-4,6,9,11H2,1-2H3/t13-,15+/m0/s1/i1D3,9D2,13D/hD
InChIKeyUWJUQVWARXYRCG-QNFDDFJUSA-N
XLogP2.33
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.40
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,6S)-2,2,6-trideuterio-1-(3-deuteriooxyphenyl)-6-[[methyl(trideuteriomethyl)amino]methyl]cyclohexan-1-ol?
The IUPAC name of trans-(1S,6S)-2,2,6-trideuterio-1-(3-deuteriooxyphenyl)-6-[[methyl(trideuteriomethyl)amino]methyl]cyclohexan-1-ol (CID 25183260) is trans-(1S,6S)-2,2,6-trideuterio-1-(3-deuteriooxyphenyl)-6-[[methyl(trideuteriomethyl)amino]methyl]cyclohexan-1-ol.
What is the SMILES notation for trans-(1S,6S)-2,2,6-trideuterio-1-(3-deuteriooxyphenyl)-6-[[methyl(trideuteriomethyl)amino]methyl]cyclohexan-1-ol?
The canonical SMILES for trans-(1S,6S)-2,2,6-trideuterio-1-(3-deuteriooxyphenyl)-6-[[methyl(trideuteriomethyl)amino]methyl]cyclohexan-1-ol is [2H]Oc1cccc([C@]2(O)C([2H])([2H])CCC[C@@]2([2H])CN(C)C([2H])([2H])[2H])c1.
What is the InChIKey of trans-(1S,6S)-2,2,6-trideuterio-1-(3-deuteriooxyphenyl)-6-[[methyl(trideuteriomethyl)amino]methyl]cyclohexan-1-ol?
The InChIKey is UWJUQVWARXYRCG-QNFDDFJUSA-N. The full InChI is InChI=1S/C15H23NO2/c1-16(2)11-13-6-3-4-9-15(13,18)12-7-5-8-14(17)10-12/h5,7-8,10,13,17-18H,3-4,6,9,11H2,1-2H3/t13-,15+/m0/s1/i1D3,9D2,13D/hD.
What are the key properties of trans-(1S,6S)-2,2,6-trideuterio-1-(3-deuteriooxyphenyl)-6-[[methyl(trideuteriomethyl)amino]methyl]cyclohexan-1-ol?
trans-(1S,6S)-2,2,6-trideuterio-1-(3-deuteriooxyphenyl)-6-[[methyl(trideuteriomethyl)amino]methyl]cyclohexan-1-ol has a molecular weight of 256.40 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,6S)-2,2,6-trideuterio-1-(3-deuteriooxyphenyl)-6-[[methyl(trideuteriomethyl)amino]methyl]cyclohexan-1-ol is sourced from PubChem (CID 25183260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).