(1S,2S,6R)-2-(3-fluorophenoxy)-6-[1H-imidazol-5-ylmethyl(methyl)amino]cyclohexan-1-ol

C17H22FN3O2 — CID 110146318

IUPAC(1S,2S,6R)-2-(3-fluorophenoxy)-6-[1H-imidazol-5-ylmethyl(methyl)amino]cyclohexan-1-ol
SMILESCN(Cc1cnc[nH]1)[C@@H]1CCC[C@H](Oc2cccc(F)c2)[C@H]1O
InChIInChI=1S/C17H22FN3O2/c1-21(10-13-9-19-11-20-13)15-6-3-7-16(17(15)22)23-14-5-2-4-12(18)8-14/h2,4-5,8-9,11,15-17,22H,3,6-7,10H2,1H3,(H,19,20)/t15-,16+,17+/m1/s1
InChIKeyYXQMNZBGEDOWMJ-IKGGRYGDSA-N
MW319.38 g/mol
LogP2.34
Rot. Bonds5

About (1S,2S,6R)-2-(3-fluorophenoxy)-6-[1H-imidazol-5-ylmethyl(methyl)amino]cyclohexan-1-ol

(1S,2S,6R)-2-(3-fluorophenoxy)-6-[1H-imidazol-5-ylmethyl(methyl)amino]cyclohexan-1-ol (PubChem CID 110146318) has the molecular formula C17H22FN3O2 and a molecular weight of 319.38 g/mol. Its IUPAC name is (1S,2S,6R)-2-(3-fluorophenoxy)-6-[1H-imidazol-5-ylmethyl(methyl)amino]cyclohexan-1-ol.

Molecular Properties

Compound Name(1S,2S,6R)-2-(3-fluorophenoxy)-6-[1H-imidazol-5-ylmethyl(methyl)amino]cyclohexan-1-ol
PubChem CID110146318
Molecular FormulaC17H22FN3O2
Molecular Weight319.38 g/mol
Exact Mass319.17
IUPAC Name(1S,2S,6R)-2-(3-fluorophenoxy)-6-[1H-imidazol-5-ylmethyl(methyl)amino]cyclohexan-1-ol
SMILESCN(Cc1cnc[nH]1)[C@@H]1CCC[C@H](Oc2cccc(F)c2)[C@H]1O
InChIInChI=1S/C17H22FN3O2/c1-21(10-13-9-19-11-20-13)15-6-3-7-16(17(15)22)23-14-5-2-4-12(18)8-14/h2,4-5,8-9,11,15-17,22H,3,6-7,10H2,1H3,(H,19,20)/t15-,16+,17+/m1/s1
InChIKeyYXQMNZBGEDOWMJ-IKGGRYGDSA-N
XLogP2.34
TPSA61.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R)-2-(3-fluorophenoxy)-6-[1H-imidazol-5-ylmethyl(methyl)amino]cyclohexan-1-ol?
The IUPAC name of (1S,2S,6R)-2-(3-fluorophenoxy)-6-[1H-imidazol-5-ylmethyl(methyl)amino]cyclohexan-1-ol (CID 110146318) is (1S,2S,6R)-2-(3-fluorophenoxy)-6-[1H-imidazol-5-ylmethyl(methyl)amino]cyclohexan-1-ol.
What is the SMILES notation for (1S,2S,6R)-2-(3-fluorophenoxy)-6-[1H-imidazol-5-ylmethyl(methyl)amino]cyclohexan-1-ol?
The canonical SMILES for (1S,2S,6R)-2-(3-fluorophenoxy)-6-[1H-imidazol-5-ylmethyl(methyl)amino]cyclohexan-1-ol is CN(Cc1cnc[nH]1)[C@@H]1CCC[C@H](Oc2cccc(F)c2)[C@H]1O.
What is the InChIKey of (1S,2S,6R)-2-(3-fluorophenoxy)-6-[1H-imidazol-5-ylmethyl(methyl)amino]cyclohexan-1-ol?
The InChIKey is YXQMNZBGEDOWMJ-IKGGRYGDSA-N. The full InChI is InChI=1S/C17H22FN3O2/c1-21(10-13-9-19-11-20-13)15-6-3-7-16(17(15)22)23-14-5-2-4-12(18)8-14/h2,4-5,8-9,11,15-17,22H,3,6-7,10H2,1H3,(H,19,20)/t15-,16+,17+/m1/s1.
What are the key properties of (1S,2S,6R)-2-(3-fluorophenoxy)-6-[1H-imidazol-5-ylmethyl(methyl)amino]cyclohexan-1-ol?
(1S,2S,6R)-2-(3-fluorophenoxy)-6-[1H-imidazol-5-ylmethyl(methyl)amino]cyclohexan-1-ol has a molecular weight of 319.38 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R)-2-(3-fluorophenoxy)-6-[1H-imidazol-5-ylmethyl(methyl)amino]cyclohexan-1-ol is sourced from PubChem (CID 110146318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).