2-[[4-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane

C13H15F3N2O — CID 22047689

IUPAC2-[[4-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane
SMILESFC(F)(F)Oc1ccc(CN2CC3CC2CN3)cc1
InChIInChI=1S/C13H15F3N2O/c14-13(15,16)19-12-3-1-9(2-4-12)7-18-8-10-5-11(18)6-17-10/h1-4,10-11,17H,5-8H2
InChIKeyNEKMGMQSOCTENP-UHFFFAOYSA-N
MW272.27 g/mol
LogP2.13
Rot. Bonds3

About 2-[[4-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane

2-[[4-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 22047689) has the molecular formula C13H15F3N2O and a molecular weight of 272.27 g/mol. Its IUPAC name is 2-[[4-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[[4-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane
PubChem CID22047689
Molecular FormulaC13H15F3N2O
Molecular Weight272.27 g/mol
Exact Mass272.11
IUPAC Name2-[[4-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane
SMILESFC(F)(F)Oc1ccc(CN2CC3CC2CN3)cc1
InChIInChI=1S/C13H15F3N2O/c14-13(15,16)19-12-3-1-9(2-4-12)7-18-8-10-5-11(18)6-17-10/h1-4,10-11,17H,5-8H2
InChIKeyNEKMGMQSOCTENP-UHFFFAOYSA-N
XLogP2.13
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of 2-[[4-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane (CID 22047689) is 2-[[4-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[[4-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for 2-[[4-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane is FC(F)(F)Oc1ccc(CN2CC3CC2CN3)cc1.
What is the InChIKey of 2-[[4-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is NEKMGMQSOCTENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O/c14-13(15,16)19-12-3-1-9(2-4-12)7-18-8-10-5-11(18)6-17-10/h1-4,10-11,17H,5-8H2.
What are the key properties of 2-[[4-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane?
2-[[4-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 272.27 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 22047689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).