2-[4-(1-azabicyclo[2.2.2]octan-3-yloxymethyl)phenyl]-5-(trifluoromethyl)-1,3-benzoxazole

C22H21F3N2O2 — CID 18986072

IUPAC2-[4-(1-azabicyclo[2.2.2]octan-3-yloxymethyl)phenyl]-5-(trifluoromethyl)-1,3-benzoxazole
SMILESFC(F)(F)c1ccc2oc(-c3ccc(COC4CN5CCC4CC5)cc3)nc2c1
InChIInChI=1S/C22H21F3N2O2/c23-22(24,25)17-5-6-19-18(11-17)26-21(29-19)16-3-1-14(2-4-16)13-28-20-12-27-9-7-15(20)8-10-27/h1-6,11,15,20H,7-10,12-13H2
InChIKeyJNQMPQFWTPUUNS-UHFFFAOYSA-N
MW402.42 g/mol
LogP5.12
Rot. Bonds4

About 2-[4-(1-azabicyclo[2.2.2]octan-3-yloxymethyl)phenyl]-5-(trifluoromethyl)-1,3-benzoxazole

2-[4-(1-azabicyclo[2.2.2]octan-3-yloxymethyl)phenyl]-5-(trifluoromethyl)-1,3-benzoxazole (PubChem CID 18986072) has the molecular formula C22H21F3N2O2 and a molecular weight of 402.42 g/mol. Its IUPAC name is 2-[4-(1-azabicyclo[2.2.2]octan-3-yloxymethyl)phenyl]-5-(trifluoromethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(1-azabicyclo[2.2.2]octan-3-yloxymethyl)phenyl]-5-(trifluoromethyl)-1,3-benzoxazole
PubChem CID18986072
Molecular FormulaC22H21F3N2O2
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Name2-[4-(1-azabicyclo[2.2.2]octan-3-yloxymethyl)phenyl]-5-(trifluoromethyl)-1,3-benzoxazole
SMILESFC(F)(F)c1ccc2oc(-c3ccc(COC4CN5CCC4CC5)cc3)nc2c1
InChIInChI=1S/C22H21F3N2O2/c23-22(24,25)17-5-6-19-18(11-17)26-21(29-19)16-3-1-14(2-4-16)13-28-20-12-27-9-7-15(20)8-10-27/h1-6,11,15,20H,7-10,12-13H2
InChIKeyJNQMPQFWTPUUNS-UHFFFAOYSA-N
XLogP5.12
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.42
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 70039
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CID 73744
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CID 57397746
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CID 57403853
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CID 81919
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CID 118621601
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CID 85966
CID 85966
CID 5761588
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CID 6436901
CID 6436901
CID 721050
CID 721050

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-azabicyclo[2.2.2]octan-3-yloxymethyl)phenyl]-5-(trifluoromethyl)-1,3-benzoxazole?
The IUPAC name of 2-[4-(1-azabicyclo[2.2.2]octan-3-yloxymethyl)phenyl]-5-(trifluoromethyl)-1,3-benzoxazole (CID 18986072) is 2-[4-(1-azabicyclo[2.2.2]octan-3-yloxymethyl)phenyl]-5-(trifluoromethyl)-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(1-azabicyclo[2.2.2]octan-3-yloxymethyl)phenyl]-5-(trifluoromethyl)-1,3-benzoxazole?
The canonical SMILES for 2-[4-(1-azabicyclo[2.2.2]octan-3-yloxymethyl)phenyl]-5-(trifluoromethyl)-1,3-benzoxazole is FC(F)(F)c1ccc2oc(-c3ccc(COC4CN5CCC4CC5)cc3)nc2c1.
What is the InChIKey of 2-[4-(1-azabicyclo[2.2.2]octan-3-yloxymethyl)phenyl]-5-(trifluoromethyl)-1,3-benzoxazole?
The InChIKey is JNQMPQFWTPUUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O2/c23-22(24,25)17-5-6-19-18(11-17)26-21(29-19)16-3-1-14(2-4-16)13-28-20-12-27-9-7-15(20)8-10-27/h1-6,11,15,20H,7-10,12-13H2.
What are the key properties of 2-[4-(1-azabicyclo[2.2.2]octan-3-yloxymethyl)phenyl]-5-(trifluoromethyl)-1,3-benzoxazole?
2-[4-(1-azabicyclo[2.2.2]octan-3-yloxymethyl)phenyl]-5-(trifluoromethyl)-1,3-benzoxazole has a molecular weight of 402.42 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-azabicyclo[2.2.2]octan-3-yloxymethyl)phenyl]-5-(trifluoromethyl)-1,3-benzoxazole is sourced from PubChem (CID 18986072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).