3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carbaldehyde

C13H14F3N3O2 — CID 137354120

IUPAC3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carbaldehyde
SMILESCC1C2CC(Oc3cnc(C(F)(F)F)cn3)C(C2)N1C=O
InChIInChI=1S/C13H14F3N3O2/c1-7-8-2-9(19(7)6-20)10(3-8)21-12-5-17-11(4-18-12)13(14,15)16/h4-10H,2-3H2,1H3
InChIKeyMQNOOYXFAKWPAE-UHFFFAOYSA-N
MW301.27 g/mol
LogP1.88
Rot. Bonds3

About 3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carbaldehyde

3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carbaldehyde (PubChem CID 137354120) has the molecular formula C13H14F3N3O2 and a molecular weight of 301.27 g/mol. Its IUPAC name is 3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carbaldehyde.

Molecular Properties

Compound Name3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carbaldehyde
PubChem CID137354120
Molecular FormulaC13H14F3N3O2
Molecular Weight301.27 g/mol
Exact Mass301.10
IUPAC Name3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carbaldehyde
SMILESCC1C2CC(Oc3cnc(C(F)(F)F)cn3)C(C2)N1C=O
InChIInChI=1S/C13H14F3N3O2/c1-7-8-2-9(19(7)6-20)10(3-8)21-12-5-17-11(4-18-12)13(14,15)16/h4-10H,2-3H2,1H3
InChIKeyMQNOOYXFAKWPAE-UHFFFAOYSA-N
XLogP1.88
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carbaldehyde?
The IUPAC name of 3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carbaldehyde (CID 137354120) is 3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carbaldehyde.
What is the SMILES notation for 3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carbaldehyde?
The canonical SMILES for 3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carbaldehyde is CC1C2CC(Oc3cnc(C(F)(F)F)cn3)C(C2)N1C=O.
What is the InChIKey of 3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carbaldehyde?
The InChIKey is MQNOOYXFAKWPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O2/c1-7-8-2-9(19(7)6-20)10(3-8)21-12-5-17-11(4-18-12)13(14,15)16/h4-10H,2-3H2,1H3.
What are the key properties of 3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carbaldehyde?
3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carbaldehyde has a molecular weight of 301.27 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carbaldehyde is sourced from PubChem (CID 137354120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).