4-(azetidin-3-yl)pyrimidine;tris(2,2,2-trifluoroacetic acid)

C13H12F9N3O6 — CID 159317067

IUPAC4-(azetidin-3-yl)pyrimidine;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(C2CNC2)ncn1
InChIInChI=1S/C7H9N3.3C2HF3O2/c1-2-8-5-10-7(1)6-3-9-4-6;3*3-2(4,5)1(6)7/h1-2,5-6,9H,3-4H2;3*(H,6,7)
InChIKeyLDGSUCDNSMUUBH-UHFFFAOYSA-N
MW477.24 g/mol
LogP2.06
Rot. Bonds1

About 4-(azetidin-3-yl)pyrimidine;tris(2,2,2-trifluoroacetic acid)

4-(azetidin-3-yl)pyrimidine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 159317067) has the molecular formula C13H12F9N3O6 and a molecular weight of 477.24 g/mol. Its IUPAC name is 4-(azetidin-3-yl)pyrimidine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-(azetidin-3-yl)pyrimidine;tris(2,2,2-trifluoroacetic acid)
PubChem CID159317067
Molecular FormulaC13H12F9N3O6
Molecular Weight477.24 g/mol
Exact Mass477.06
IUPAC Name4-(azetidin-3-yl)pyrimidine;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(C2CNC2)ncn1
InChIInChI=1S/C7H9N3.3C2HF3O2/c1-2-8-5-10-7(1)6-3-9-4-6;3*3-2(4,5)1(6)7/h1-2,5-6,9H,3-4H2;3*(H,6,7)
InChIKeyLDGSUCDNSMUUBH-UHFFFAOYSA-N
XLogP2.06
TPSA149.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.24
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-3-yl)pyrimidine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-(azetidin-3-yl)pyrimidine;tris(2,2,2-trifluoroacetic acid) (CID 159317067) is 4-(azetidin-3-yl)pyrimidine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-(azetidin-3-yl)pyrimidine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-(azetidin-3-yl)pyrimidine;tris(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(C2CNC2)ncn1.
What is the InChIKey of 4-(azetidin-3-yl)pyrimidine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is LDGSUCDNSMUUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3.3C2HF3O2/c1-2-8-5-10-7(1)6-3-9-4-6;3*3-2(4,5)1(6)7/h1-2,5-6,9H,3-4H2;3*(H,6,7).
What are the key properties of 4-(azetidin-3-yl)pyrimidine;tris(2,2,2-trifluoroacetic acid)?
4-(azetidin-3-yl)pyrimidine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 477.24 g/mol, XLogP of 2.06, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-3-yl)pyrimidine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159317067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).