5-(bromomethyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine

C11H14BrF3N4 — CID 107083003

IUPAC5-(bromomethyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine
SMILESFC(F)(F)CN1CCN(c2ncc(CBr)cn2)CC1
InChIInChI=1S/C11H14BrF3N4/c12-5-9-6-16-10(17-7-9)19-3-1-18(2-4-19)8-11(13,14)15/h6-7H,1-5,8H2
InChIKeyJTNAAUCTOMEYKD-UHFFFAOYSA-N
MW339.16 g/mol
LogP2.06
Rot. Bonds3

About 5-(bromomethyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine

5-(bromomethyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine (PubChem CID 107083003) has the molecular formula C11H14BrF3N4 and a molecular weight of 339.16 g/mol. Its IUPAC name is 5-(bromomethyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-(bromomethyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine
PubChem CID107083003
Molecular FormulaC11H14BrF3N4
Molecular Weight339.16 g/mol
Exact Mass338.04
IUPAC Name5-(bromomethyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine
SMILESFC(F)(F)CN1CCN(c2ncc(CBr)cn2)CC1
InChIInChI=1S/C11H14BrF3N4/c12-5-9-6-16-10(17-7-9)19-3-1-18(2-4-19)8-11(13,14)15/h6-7H,1-5,8H2
InChIKeyJTNAAUCTOMEYKD-UHFFFAOYSA-N
XLogP2.06
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.16
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(bromomethyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine?
The IUPAC name of 5-(bromomethyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine (CID 107083003) is 5-(bromomethyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine.
What is the SMILES notation for 5-(bromomethyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine?
The canonical SMILES for 5-(bromomethyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine is FC(F)(F)CN1CCN(c2ncc(CBr)cn2)CC1.
What is the InChIKey of 5-(bromomethyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine?
The InChIKey is JTNAAUCTOMEYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF3N4/c12-5-9-6-16-10(17-7-9)19-3-1-18(2-4-19)8-11(13,14)15/h6-7H,1-5,8H2.
What are the key properties of 5-(bromomethyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine?
5-(bromomethyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine has a molecular weight of 339.16 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine is sourced from PubChem (CID 107083003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).