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'}

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Related Compounds

1-[5-(bromomethyl)-3-methyl-2-pyridinyl]-4-(2,2,2-trifluoroethyl)piperazine
CID 107082997
2-[4-[5-(bromomethyl)pyrimidin-2-yl]piperazin-1-yl]-N,N-dimethylethanamine
CID 107082908
5-bromo-4-methoxy-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine
CID 103738856
7-[5-(bromomethyl)pyrimidin-2-yl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 107084074
ethane;5-ethyl-2-(4-ethylpiperazin-1-yl)pyrimidine
CID 145380251
[5-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]methanol
CID 80628715
4-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridin-3-amine
CID 79176141
5-bromo-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridin-3-amine
CID 79535453
1-(5-bromo-3-pyridinyl)-4-(2,2,2-trifluoroethyl)piperazine
CID 112695175
1-(4-bromophenyl)-4-(2,2,2-trifluoroethyl)piperazine
CID 67513524
2-(4-benzylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidine
CID 46838882
3-(5-bromopyrimidin-2-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane
CID 134787412

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).