2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octane

C22H21F6NO — CID 22724580

IUPAC2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octane
SMILESFC(F)(F)c1cc(COC2CCC3CCC2(c2ccccc2)N3)cc(C(F)(F)F)c1
InChIInChI=1S/C22H21F6NO/c23-21(24,25)16-10-14(11-17(12-16)22(26,27)28)13-30-19-7-6-18-8-9-20(19,29-18)15-4-2-1-3-5-15/h1-5,10-12,18-19,29H,6-9,13H2
InChIKeyQOOGOLVYWAKPMZ-UHFFFAOYSA-N
MW429.40 g/mol
LogP6.05
Rot. Bonds4

About 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octane

2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octane (PubChem CID 22724580) has the molecular formula C22H21F6NO and a molecular weight of 429.40 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octane
PubChem CID22724580
Molecular FormulaC22H21F6NO
Molecular Weight429.40 g/mol
Exact Mass429.15
IUPAC Name2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octane
SMILESFC(F)(F)c1cc(COC2CCC3CCC2(c2ccccc2)N3)cc(C(F)(F)F)c1
InChIInChI=1S/C22H21F6NO/c23-21(24,25)16-10-14(11-17(12-16)22(26,27)28)13-30-19-7-6-18-8-9-20(19,29-18)15-4-2-1-3-5-15/h1-5,10-12,18-19,29H,6-9,13H2
InChIKeyQOOGOLVYWAKPMZ-UHFFFAOYSA-N
XLogP6.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.40
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octane (CID 22724580) is 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octane is FC(F)(F)c1cc(COC2CCC3CCC2(c2ccccc2)N3)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octane?
The InChIKey is QOOGOLVYWAKPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F6NO/c23-21(24,25)16-10-14(11-17(12-16)22(26,27)28)13-30-19-7-6-18-8-9-20(19,29-18)15-4-2-1-3-5-15/h1-5,10-12,18-19,29H,6-9,13H2.
What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octane?
2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octane has a molecular weight of 429.40 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 22724580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).