1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2,2,2-trifluoroethanone

C10H10BrF3N4O — CID 62491129

IUPAC1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCN(c2ncc(Br)cn2)CC1)C(F)(F)F
InChIInChI=1S/C10H10BrF3N4O/c11-7-5-15-9(16-6-7)18-3-1-17(2-4-18)8(19)10(12,13)14/h5-6H,1-4H2
InChIKeyKLYGUARUNXNDAB-UHFFFAOYSA-N
MW339.12 g/mol
LogP1.45
Rot. Bonds1

About 1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2,2,2-trifluoroethanone

1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 62491129) has the molecular formula C10H10BrF3N4O and a molecular weight of 339.12 g/mol. Its IUPAC name is 1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2,2,2-trifluoroethanone
PubChem CID62491129
Molecular FormulaC10H10BrF3N4O
Molecular Weight339.12 g/mol
Exact Mass338.00
IUPAC Name1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCN(c2ncc(Br)cn2)CC1)C(F)(F)F
InChIInChI=1S/C10H10BrF3N4O/c11-7-5-15-9(16-6-7)18-3-1-17(2-4-18)8(19)10(12,13)14/h5-6H,1-4H2
InChIKeyKLYGUARUNXNDAB-UHFFFAOYSA-N
XLogP1.45
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.12
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2,2,2-trifluoroethanone 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 1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2,2,2-trifluoroethanone (CID 62491129) is 1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2,2,2-trifluoroethanone is O=C(N1CCN(c2ncc(Br)cn2)CC1)C(F)(F)F.
What is the InChIKey of 1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is KLYGUARUNXNDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF3N4O/c11-7-5-15-9(16-6-7)18-3-1-17(2-4-18)8(19)10(12,13)14/h5-6H,1-4H2.
What are the key properties of 1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2,2,2-trifluoroethanone?
1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 339.12 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 62491129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).