7-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]-5-methyl-5-azatricyclo[4.2.0.01,3]octane

C14H14F4N2O — CID 139504363

IUPAC7-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]-5-methyl-5-azatricyclo[4.2.0.01,3]octane
SMILESCN1CC2CC23CC(Oc2ncc(C(F)(F)F)cc2F)C13
InChIInChI=1S/C14H14F4N2O/c1-20-6-8-3-13(8)4-10(11(13)20)21-12-9(15)2-7(5-19-12)14(16,17)18/h2,5,8,10-11H,3-4,6H2,1H3
InChIKeyCCLSDPSCLWGKMW-UHFFFAOYSA-N
MW302.27 g/mol
LogP2.71
Rot. Bonds2

About 7-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]-5-methyl-5-azatricyclo[4.2.0.01,3]octane

7-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]-5-methyl-5-azatricyclo[4.2.0.01,3]octane (PubChem CID 139504363) has the molecular formula C14H14F4N2O and a molecular weight of 302.27 g/mol. Its IUPAC name is 7-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]-5-methyl-5-azatricyclo[4.2.0.01,3]octane.

Molecular Properties

Compound Name7-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]-5-methyl-5-azatricyclo[4.2.0.01,3]octane
PubChem CID139504363
Molecular FormulaC14H14F4N2O
Molecular Weight302.27 g/mol
Exact Mass302.10
IUPAC Name7-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]-5-methyl-5-azatricyclo[4.2.0.01,3]octane
SMILESCN1CC2CC23CC(Oc2ncc(C(F)(F)F)cc2F)C13
InChIInChI=1S/C14H14F4N2O/c1-20-6-8-3-13(8)4-10(11(13)20)21-12-9(15)2-7(5-19-12)14(16,17)18/h2,5,8,10-11H,3-4,6H2,1H3
InChIKeyCCLSDPSCLWGKMW-UHFFFAOYSA-N
XLogP2.71
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.27
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]-5-methyl-5-azatricyclo[4.2.0.01,3]octane?
The IUPAC name of 7-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]-5-methyl-5-azatricyclo[4.2.0.01,3]octane (CID 139504363) is 7-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]-5-methyl-5-azatricyclo[4.2.0.01,3]octane.
What is the SMILES notation for 7-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]-5-methyl-5-azatricyclo[4.2.0.01,3]octane?
The canonical SMILES for 7-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]-5-methyl-5-azatricyclo[4.2.0.01,3]octane is CN1CC2CC23CC(Oc2ncc(C(F)(F)F)cc2F)C13.
What is the InChIKey of 7-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]-5-methyl-5-azatricyclo[4.2.0.01,3]octane?
The InChIKey is CCLSDPSCLWGKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F4N2O/c1-20-6-8-3-13(8)4-10(11(13)20)21-12-9(15)2-7(5-19-12)14(16,17)18/h2,5,8,10-11H,3-4,6H2,1H3.
What are the key properties of 7-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]-5-methyl-5-azatricyclo[4.2.0.01,3]octane?
7-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]-5-methyl-5-azatricyclo[4.2.0.01,3]octane has a molecular weight of 302.27 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]-5-methyl-5-azatricyclo[4.2.0.01,3]octane is sourced from PubChem (CID 139504363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).