(3R)-3-[[6-[2-fluoro-5-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]-1-azabicyclo[2.2.2]octane

C19H18F4N2O — CID 68811494

IUPAC(3R)-3-[[6-[2-fluoro-5-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]-1-azabicyclo[2.2.2]octane
SMILESFc1ccc(C(F)(F)F)cc1-c1ccc(O[C@H]2CN3CCC2CC3)cn1
InChIInChI=1S/C19H18F4N2O/c20-16-3-1-13(19(21,22)23)9-15(16)17-4-2-14(10-24-17)26-18-11-25-7-5-12(18)6-8-25/h1-4,9-10,12,18H,5-8,11H2/t18-/m0/s1
InChIKeySMIYGDURLRMARE-SFHVURJKSA-N
MW366.36 g/mol
LogP4.38
Rot. Bonds3

About (3R)-3-[[6-[2-fluoro-5-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]-1-azabicyclo[2.2.2]octane

(3R)-3-[[6-[2-fluoro-5-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]-1-azabicyclo[2.2.2]octane (PubChem CID 68811494) has the molecular formula C19H18F4N2O and a molecular weight of 366.36 g/mol. Its IUPAC name is (3R)-3-[[6-[2-fluoro-5-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(3R)-3-[[6-[2-fluoro-5-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]-1-azabicyclo[2.2.2]octane
PubChem CID68811494
Molecular FormulaC19H18F4N2O
Molecular Weight366.36 g/mol
Exact Mass366.14
IUPAC Name(3R)-3-[[6-[2-fluoro-5-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]-1-azabicyclo[2.2.2]octane
SMILESFc1ccc(C(F)(F)F)cc1-c1ccc(O[C@H]2CN3CCC2CC3)cn1
InChIInChI=1S/C19H18F4N2O/c20-16-3-1-13(19(21,22)23)9-15(16)17-4-2-14(10-24-17)26-18-11-25-7-5-12(18)6-8-25/h1-4,9-10,12,18H,5-8,11H2/t18-/m0/s1
InChIKeySMIYGDURLRMARE-SFHVURJKSA-N
XLogP4.38
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[6-[2-fluoro-5-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]-1-azabicyclo[2.2.2]octane?
The IUPAC name of (3R)-3-[[6-[2-fluoro-5-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]-1-azabicyclo[2.2.2]octane (CID 68811494) is (3R)-3-[[6-[2-fluoro-5-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (3R)-3-[[6-[2-fluoro-5-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (3R)-3-[[6-[2-fluoro-5-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]-1-azabicyclo[2.2.2]octane is Fc1ccc(C(F)(F)F)cc1-c1ccc(O[C@H]2CN3CCC2CC3)cn1.
What is the InChIKey of (3R)-3-[[6-[2-fluoro-5-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]-1-azabicyclo[2.2.2]octane?
The InChIKey is SMIYGDURLRMARE-SFHVURJKSA-N. The full InChI is InChI=1S/C19H18F4N2O/c20-16-3-1-13(19(21,22)23)9-15(16)17-4-2-14(10-24-17)26-18-11-25-7-5-12(18)6-8-25/h1-4,9-10,12,18H,5-8,11H2/t18-/m0/s1.
What are the key properties of (3R)-3-[[6-[2-fluoro-5-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]-1-azabicyclo[2.2.2]octane?
(3R)-3-[[6-[2-fluoro-5-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]-1-azabicyclo[2.2.2]octane has a molecular weight of 366.36 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[6-[2-fluoro-5-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 68811494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).