(3R)-3-[4-[4-(fluoromethyl)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane

C16H19FN4 — CID 70674996

IUPAC(3R)-3-[4-[4-(fluoromethyl)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
SMILESFCc1ccc(-c2cn([C@H]3CN4CCC3CC4)nn2)cc1
InChIInChI=1S/C16H19FN4/c17-9-12-1-3-13(4-2-12)15-10-21(19-18-15)16-11-20-7-5-14(16)6-8-20/h1-4,10,14,16H,5-9,11H2/t16-/m0/s1
InChIKeyJAGLBDLYYJYLOE-INIZCTEOSA-N
MW286.35 g/mol
LogP2.68
Rot. Bonds3

About (3R)-3-[4-[4-(fluoromethyl)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane

(3R)-3-[4-[4-(fluoromethyl)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane (PubChem CID 70674996) has the molecular formula C16H19FN4 and a molecular weight of 286.35 g/mol. Its IUPAC name is (3R)-3-[4-[4-(fluoromethyl)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(3R)-3-[4-[4-(fluoromethyl)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
PubChem CID70674996
Molecular FormulaC16H19FN4
Molecular Weight286.35 g/mol
Exact Mass286.16
IUPAC Name(3R)-3-[4-[4-(fluoromethyl)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
SMILESFCc1ccc(-c2cn([C@H]3CN4CCC3CC4)nn2)cc1
InChIInChI=1S/C16H19FN4/c17-9-12-1-3-13(4-2-12)15-10-21(19-18-15)16-11-20-7-5-14(16)6-8-20/h1-4,10,14,16H,5-9,11H2/t16-/m0/s1
InChIKeyJAGLBDLYYJYLOE-INIZCTEOSA-N
XLogP2.68
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Methylbenzyl)-4-phenyl-1 h-1,2,3-triazole
CID 14612069
1-Benzyl-4-(4-phenyl-[1,2,3]triazol-1-yl)-piperidine
CID 21219160
(3R)-3-(4-phenyltriazol-1-yl)-1-azabicyclo[2.2.2]octane
CID 70674874
(3R)-3-(4-pyridin-4-yltriazol-1-yl)-1-azabicyclo[2.2.2]octane
CID 70674995
(3R)-3-[4-(6-fluoro-3-pyridinyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 70675000
(s)-3-(4-(4-Fluorophenyl)-1h-1,2,3-triazol-1-yl)quinuclidine
CID 70675110
(3R)-3-[4-[3-(6-fluoro-3-pyridinyl)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 70980593
(3R)-3-[4-(5-phenylthiophen-2-yl)triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 70980788
(3R)-3-[4-(2-fluorophenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 70981425
(3R)-3-[4-(4-thiophen-2-ylphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 70981645
3-[4-(4-Fluorophenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 77907039
(3R)-3-[4-(4-fluorophenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 89943572

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[4-(fluoromethyl)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The IUPAC name of (3R)-3-[4-[4-(fluoromethyl)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane (CID 70674996) is (3R)-3-[4-[4-(fluoromethyl)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (3R)-3-[4-[4-(fluoromethyl)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (3R)-3-[4-[4-(fluoromethyl)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane is FCc1ccc(-c2cn([C@H]3CN4CCC3CC4)nn2)cc1.
What is the InChIKey of (3R)-3-[4-[4-(fluoromethyl)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The InChIKey is JAGLBDLYYJYLOE-INIZCTEOSA-N. The full InChI is InChI=1S/C16H19FN4/c17-9-12-1-3-13(4-2-12)15-10-21(19-18-15)16-11-20-7-5-14(16)6-8-20/h1-4,10,14,16H,5-9,11H2/t16-/m0/s1.
What are the key properties of (3R)-3-[4-[4-(fluoromethyl)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
(3R)-3-[4-[4-(fluoromethyl)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane has a molecular weight of 286.35 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[4-(fluoromethyl)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 70674996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).