(3R)-3-[4-[4-(2-fluoroethyl)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane

C17H21FN4 — CID 127042192

IUPAC(3R)-3-[4-[4-(2-fluoroethyl)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
SMILESFCCc1ccc(-c2cn([C@H]3CN4CCC3CC4)nn2)cc1
InChIInChI=1S/C17H21FN4/c18-8-5-13-1-3-14(4-2-13)16-11-22(20-19-16)17-12-21-9-6-15(17)7-10-21/h1-4,11,15,17H,5-10,12H2/t17-/m0/s1
InChIKeyXMKFBFGMLGVWFU-KRWDZBQOSA-N
MW300.38 g/mol
LogP2.72
Rot. Bonds4

About (3R)-3-[4-[4-(2-fluoroethyl)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane

(3R)-3-[4-[4-(2-fluoroethyl)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane (PubChem CID 127042192) has the molecular formula C17H21FN4 and a molecular weight of 300.38 g/mol. Its IUPAC name is (3R)-3-[4-[4-(2-fluoroethyl)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(3R)-3-[4-[4-(2-fluoroethyl)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
PubChem CID127042192
Molecular FormulaC17H21FN4
Molecular Weight300.38 g/mol
Exact Mass300.18
IUPAC Name(3R)-3-[4-[4-(2-fluoroethyl)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
SMILESFCCc1ccc(-c2cn([C@H]3CN4CCC3CC4)nn2)cc1
InChIInChI=1S/C17H21FN4/c18-8-5-13-1-3-14(4-2-13)16-11-22(20-19-16)17-12-21-9-6-15(17)7-10-21/h1-4,11,15,17H,5-10,12H2/t17-/m0/s1
InChIKeyXMKFBFGMLGVWFU-KRWDZBQOSA-N
XLogP2.72
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[4-(2-fluoroethyl)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The IUPAC name of (3R)-3-[4-[4-(2-fluoroethyl)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane (CID 127042192) is (3R)-3-[4-[4-(2-fluoroethyl)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (3R)-3-[4-[4-(2-fluoroethyl)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (3R)-3-[4-[4-(2-fluoroethyl)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane is FCCc1ccc(-c2cn([C@H]3CN4CCC3CC4)nn2)cc1.
What is the InChIKey of (3R)-3-[4-[4-(2-fluoroethyl)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The InChIKey is XMKFBFGMLGVWFU-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H21FN4/c18-8-5-13-1-3-14(4-2-13)16-11-22(20-19-16)17-12-21-9-6-15(17)7-10-21/h1-4,11,15,17H,5-10,12H2/t17-/m0/s1.
What are the key properties of (3R)-3-[4-[4-(2-fluoroethyl)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
(3R)-3-[4-[4-(2-fluoroethyl)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane has a molecular weight of 300.38 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[4-(2-fluoroethyl)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 127042192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).