8-methyl-3-pyrimidin-5-yl-8-azabicyclo[3.2.1]oct-2-ene;2,2,2-trifluoroacetic acid

C14H16F3N3O2 — CID 54586364

IUPAC8-methyl-3-pyrimidin-5-yl-8-azabicyclo[3.2.1]oct-2-ene;2,2,2-trifluoroacetic acid
SMILESCN1C2C=C(c3cncnc3)CC1CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C12H15N3.C2HF3O2/c1-15-11-2-3-12(15)5-9(4-11)10-6-13-8-14-7-10;3-2(4,5)1(6)7/h4,6-8,11-12H,2-3,5H2,1H3;(H,6,7)
InChIKeyVQYDJVHVGPBMIA-UHFFFAOYSA-N
MW315.30 g/mol
LogP2.36
Rot. Bonds1

About 8-methyl-3-pyrimidin-5-yl-8-azabicyclo[3.2.1]oct-2-ene;2,2,2-trifluoroacetic acid

8-methyl-3-pyrimidin-5-yl-8-azabicyclo[3.2.1]oct-2-ene;2,2,2-trifluoroacetic acid (PubChem CID 54586364) has the molecular formula C14H16F3N3O2 and a molecular weight of 315.30 g/mol. Its IUPAC name is 8-methyl-3-pyrimidin-5-yl-8-azabicyclo[3.2.1]oct-2-ene;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-methyl-3-pyrimidin-5-yl-8-azabicyclo[3.2.1]oct-2-ene;2,2,2-trifluoroacetic acid
PubChem CID54586364
Molecular FormulaC14H16F3N3O2
Molecular Weight315.30 g/mol
Exact Mass315.12
IUPAC Name8-methyl-3-pyrimidin-5-yl-8-azabicyclo[3.2.1]oct-2-ene;2,2,2-trifluoroacetic acid
SMILESCN1C2C=C(c3cncnc3)CC1CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C12H15N3.C2HF3O2/c1-15-11-2-3-12(15)5-9(4-11)10-6-13-8-14-7-10;3-2(4,5)1(6)7/h4,6-8,11-12H,2-3,5H2,1H3;(H,6,7)
InChIKeyVQYDJVHVGPBMIA-UHFFFAOYSA-N
XLogP2.36
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-3-pyrimidin-5-yl-8-azabicyclo[3.2.1]oct-2-ene;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-methyl-3-pyrimidin-5-yl-8-azabicyclo[3.2.1]oct-2-ene;2,2,2-trifluoroacetic acid (CID 54586364) is 8-methyl-3-pyrimidin-5-yl-8-azabicyclo[3.2.1]oct-2-ene;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-methyl-3-pyrimidin-5-yl-8-azabicyclo[3.2.1]oct-2-ene;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-methyl-3-pyrimidin-5-yl-8-azabicyclo[3.2.1]oct-2-ene;2,2,2-trifluoroacetic acid is CN1C2C=C(c3cncnc3)CC1CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 8-methyl-3-pyrimidin-5-yl-8-azabicyclo[3.2.1]oct-2-ene;2,2,2-trifluoroacetic acid?
The InChIKey is VQYDJVHVGPBMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3.C2HF3O2/c1-15-11-2-3-12(15)5-9(4-11)10-6-13-8-14-7-10;3-2(4,5)1(6)7/h4,6-8,11-12H,2-3,5H2,1H3;(H,6,7).
What are the key properties of 8-methyl-3-pyrimidin-5-yl-8-azabicyclo[3.2.1]oct-2-ene;2,2,2-trifluoroacetic acid?
8-methyl-3-pyrimidin-5-yl-8-azabicyclo[3.2.1]oct-2-ene;2,2,2-trifluoroacetic acid has a molecular weight of 315.30 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3-pyrimidin-5-yl-8-azabicyclo[3.2.1]oct-2-ene;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 54586364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).