2-(azetidin-3-yl)-5-bromopyrimidine;bis(2,2,2-trifluoroacetic acid)

C11H10BrF6N3O4 — CID 134690900

IUPAC2-(azetidin-3-yl)-5-bromopyrimidine;bis(2,2,2-trifluoroacetic acid)
SMILESBrc1cnc(C2CNC2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C7H8BrN3.2C2HF3O2/c8-6-3-10-7(11-4-6)5-1-9-2-5;2*3-2(4,5)1(6)7/h3-5,9H,1-2H2;2*(H,6,7)
InChIKeyBUHMJSRMMUBJNP-UHFFFAOYSA-N
MW442.11 g/mol
LogP2.19
Rot. Bonds1

About 2-(azetidin-3-yl)-5-bromopyrimidine;bis(2,2,2-trifluoroacetic acid)

2-(azetidin-3-yl)-5-bromopyrimidine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 134690900) has the molecular formula C11H10BrF6N3O4 and a molecular weight of 442.11 g/mol. Its IUPAC name is 2-(azetidin-3-yl)-5-bromopyrimidine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(azetidin-3-yl)-5-bromopyrimidine;bis(2,2,2-trifluoroacetic acid)
PubChem CID134690900
Molecular FormulaC11H10BrF6N3O4
Molecular Weight442.11 g/mol
Exact Mass440.98
IUPAC Name2-(azetidin-3-yl)-5-bromopyrimidine;bis(2,2,2-trifluoroacetic acid)
SMILESBrc1cnc(C2CNC2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C7H8BrN3.2C2HF3O2/c8-6-3-10-7(11-4-6)5-1-9-2-5;2*3-2(4,5)1(6)7/h3-5,9H,1-2H2;2*(H,6,7)
InChIKeyBUHMJSRMMUBJNP-UHFFFAOYSA-N
XLogP2.19
TPSA112.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.11
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-yl)-5-bromopyrimidine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(azetidin-3-yl)-5-bromopyrimidine;bis(2,2,2-trifluoroacetic acid) (CID 134690900) is 2-(azetidin-3-yl)-5-bromopyrimidine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(azetidin-3-yl)-5-bromopyrimidine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(azetidin-3-yl)-5-bromopyrimidine;bis(2,2,2-trifluoroacetic acid) is Brc1cnc(C2CNC2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(azetidin-3-yl)-5-bromopyrimidine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BUHMJSRMMUBJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrN3.2C2HF3O2/c8-6-3-10-7(11-4-6)5-1-9-2-5;2*3-2(4,5)1(6)7/h3-5,9H,1-2H2;2*(H,6,7).
What are the key properties of 2-(azetidin-3-yl)-5-bromopyrimidine;bis(2,2,2-trifluoroacetic acid)?
2-(azetidin-3-yl)-5-bromopyrimidine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 442.11 g/mol, XLogP of 2.19, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-yl)-5-bromopyrimidine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 134690900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).