(3R)-3-[4-(4-iodophenyl)phenoxy]-1-azabicyclo[2.2.2]octane

C19H20INO — CID 129388136

IUPAC(3R)-3-[4-(4-iodophenyl)phenoxy]-1-azabicyclo[2.2.2]octane
SMILESIc1ccc(-c2ccc(O[C@H]3CN4CCC3CC4)cc2)cc1
InChIInChI=1S/C19H20INO/c20-17-5-1-14(2-6-17)15-3-7-18(8-4-15)22-19-13-21-11-9-16(19)10-12-21/h1-8,16,19H,9-13H2/t19-/m0/s1
InChIKeyUDGSTIFRWKWWRC-IBGZPJMESA-N
MW405.28 g/mol
LogP4.43
Rot. Bonds3

About (3R)-3-[4-(4-iodophenyl)phenoxy]-1-azabicyclo[2.2.2]octane

(3R)-3-[4-(4-iodophenyl)phenoxy]-1-azabicyclo[2.2.2]octane (PubChem CID 129388136) has the molecular formula C19H20INO and a molecular weight of 405.28 g/mol. Its IUPAC name is (3R)-3-[4-(4-iodophenyl)phenoxy]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(3R)-3-[4-(4-iodophenyl)phenoxy]-1-azabicyclo[2.2.2]octane
PubChem CID129388136
Molecular FormulaC19H20INO
Molecular Weight405.28 g/mol
Exact Mass405.06
IUPAC Name(3R)-3-[4-(4-iodophenyl)phenoxy]-1-azabicyclo[2.2.2]octane
SMILESIc1ccc(-c2ccc(O[C@H]3CN4CCC3CC4)cc2)cc1
InChIInChI=1S/C19H20INO/c20-17-5-1-14(2-6-17)15-3-7-18(8-4-15)22-19-13-21-11-9-16(19)10-12-21/h1-8,16,19H,9-13H2/t19-/m0/s1
InChIKeyUDGSTIFRWKWWRC-IBGZPJMESA-N
XLogP4.43
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.28
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-(4-iodophenyl)phenoxy]-1-azabicyclo[2.2.2]octane?
The IUPAC name of (3R)-3-[4-(4-iodophenyl)phenoxy]-1-azabicyclo[2.2.2]octane (CID 129388136) is (3R)-3-[4-(4-iodophenyl)phenoxy]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (3R)-3-[4-(4-iodophenyl)phenoxy]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (3R)-3-[4-(4-iodophenyl)phenoxy]-1-azabicyclo[2.2.2]octane is Ic1ccc(-c2ccc(O[C@H]3CN4CCC3CC4)cc2)cc1.
What is the InChIKey of (3R)-3-[4-(4-iodophenyl)phenoxy]-1-azabicyclo[2.2.2]octane?
The InChIKey is UDGSTIFRWKWWRC-IBGZPJMESA-N. The full InChI is InChI=1S/C19H20INO/c20-17-5-1-14(2-6-17)15-3-7-18(8-4-15)22-19-13-21-11-9-16(19)10-12-21/h1-8,16,19H,9-13H2/t19-/m0/s1.
What are the key properties of (3R)-3-[4-(4-iodophenyl)phenoxy]-1-azabicyclo[2.2.2]octane?
(3R)-3-[4-(4-iodophenyl)phenoxy]-1-azabicyclo[2.2.2]octane has a molecular weight of 405.28 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-(4-iodophenyl)phenoxy]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 129388136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).