(1S,4S,6S)-4-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-3-azabicyclo[4.1.0]heptane

C12H14F3N3O — CID 70210966

IUPAC(1S,4S,6S)-4-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-3-azabicyclo[4.1.0]heptane
SMILESFC(F)(F)c1cnc(OC[C@@H]2C[C@@H]3C[C@@H]3CN2)cn1
InChIInChI=1S/C12H14F3N3O/c13-12(14,15)10-4-18-11(5-17-10)19-6-9-2-7-1-8(7)3-16-9/h4-5,7-9,16H,1-3,6H2/t7-,8+,9-/m0/s1
InChIKeyYXDIRJODFLHRJX-YIZRAAEISA-N
MW273.26 g/mol
LogP1.87
Rot. Bonds3

About (1S,4S,6S)-4-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-3-azabicyclo[4.1.0]heptane

(1S,4S,6S)-4-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-3-azabicyclo[4.1.0]heptane (PubChem CID 70210966) has the molecular formula C12H14F3N3O and a molecular weight of 273.26 g/mol. Its IUPAC name is (1S,4S,6S)-4-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-3-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1S,4S,6S)-4-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-3-azabicyclo[4.1.0]heptane
PubChem CID70210966
Molecular FormulaC12H14F3N3O
Molecular Weight273.26 g/mol
Exact Mass273.11
IUPAC Name(1S,4S,6S)-4-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-3-azabicyclo[4.1.0]heptane
SMILESFC(F)(F)c1cnc(OC[C@@H]2C[C@@H]3C[C@@H]3CN2)cn1
InChIInChI=1S/C12H14F3N3O/c13-12(14,15)10-4-18-11(5-17-10)19-6-9-2-7-1-8(7)3-16-9/h4-5,7-9,16H,1-3,6H2/t7-,8+,9-/m0/s1
InChIKeyYXDIRJODFLHRJX-YIZRAAEISA-N
XLogP1.87
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,6S)-4-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-3-azabicyclo[4.1.0]heptane?
The IUPAC name of (1S,4S,6S)-4-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-3-azabicyclo[4.1.0]heptane (CID 70210966) is (1S,4S,6S)-4-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-3-azabicyclo[4.1.0]heptane.
What is the SMILES notation for (1S,4S,6S)-4-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-3-azabicyclo[4.1.0]heptane?
The canonical SMILES for (1S,4S,6S)-4-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-3-azabicyclo[4.1.0]heptane is FC(F)(F)c1cnc(OC[C@@H]2C[C@@H]3C[C@@H]3CN2)cn1.
What is the InChIKey of (1S,4S,6S)-4-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-3-azabicyclo[4.1.0]heptane?
The InChIKey is YXDIRJODFLHRJX-YIZRAAEISA-N. The full InChI is InChI=1S/C12H14F3N3O/c13-12(14,15)10-4-18-11(5-17-10)19-6-9-2-7-1-8(7)3-16-9/h4-5,7-9,16H,1-3,6H2/t7-,8+,9-/m0/s1.
What are the key properties of (1S,4S,6S)-4-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-3-azabicyclo[4.1.0]heptane?
(1S,4S,6S)-4-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-3-azabicyclo[4.1.0]heptane has a molecular weight of 273.26 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6S)-4-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-3-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 70210966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).