[4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]phenyl]-cyclohexylmethanamine;2,2,2-trifluoroacetic acid

C28H35F3N2O3 — CID 69432371

IUPAC[4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]phenyl]-cyclohexylmethanamine;2,2,2-trifluoroacetic acid
SMILESNC(c1ccc(-c2ccc(OC3CN4CCC3CC4)cc2)cc1)C1CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H34N2O.C2HF3O2/c27-26(22-4-2-1-3-5-22)23-8-6-19(7-9-23)20-10-12-24(13-11-20)29-25-18-28-16-14-21(25)15-17-28;3-2(4,5)1(6)7/h6-13,21-22,25-26H,1-5,14-18,27H2;(H,6,7)
InChIKeyUYFRKYOAXUPJGV-UHFFFAOYSA-N
MW504.59 g/mol
LogP6.04
Rot. Bonds5

About [4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]phenyl]-cyclohexylmethanamine;2,2,2-trifluoroacetic acid

[4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]phenyl]-cyclohexylmethanamine;2,2,2-trifluoroacetic acid (PubChem CID 69432371) has the molecular formula C28H35F3N2O3 and a molecular weight of 504.59 g/mol. Its IUPAC name is [4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]phenyl]-cyclohexylmethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]phenyl]-cyclohexylmethanamine;2,2,2-trifluoroacetic acid
PubChem CID69432371
Molecular FormulaC28H35F3N2O3
Molecular Weight504.59 g/mol
Exact Mass504.26
IUPAC Name[4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]phenyl]-cyclohexylmethanamine;2,2,2-trifluoroacetic acid
SMILESNC(c1ccc(-c2ccc(OC3CN4CCC3CC4)cc2)cc1)C1CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H34N2O.C2HF3O2/c27-26(22-4-2-1-3-5-22)23-8-6-19(7-9-23)20-10-12-24(13-11-20)29-25-18-28-16-14-21(25)15-17-28;3-2(4,5)1(6)7/h6-13,21-22,25-26H,1-5,14-18,27H2;(H,6,7)
InChIKeyUYFRKYOAXUPJGV-UHFFFAOYSA-N
XLogP6.04
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]phenyl]-cyclohexylmethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]phenyl]-cyclohexylmethanamine;2,2,2-trifluoroacetic acid (CID 69432371) is [4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]phenyl]-cyclohexylmethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]phenyl]-cyclohexylmethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]phenyl]-cyclohexylmethanamine;2,2,2-trifluoroacetic acid is NC(c1ccc(-c2ccc(OC3CN4CCC3CC4)cc2)cc1)C1CCCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of [4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]phenyl]-cyclohexylmethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is UYFRKYOAXUPJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O.C2HF3O2/c27-26(22-4-2-1-3-5-22)23-8-6-19(7-9-23)20-10-12-24(13-11-20)29-25-18-28-16-14-21(25)15-17-28;3-2(4,5)1(6)7/h6-13,21-22,25-26H,1-5,14-18,27H2;(H,6,7).
What are the key properties of [4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]phenyl]-cyclohexylmethanamine;2,2,2-trifluoroacetic acid?
[4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]phenyl]-cyclohexylmethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 504.59 g/mol, XLogP of 6.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]phenyl]-cyclohexylmethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69432371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).