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

C12H16ClF3N4 — CID 83183968

IUPAC5-(chloromethyl)-4-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine
SMILESCc1nc(N2CCN(CC(F)(F)F)CC2)ncc1CCl
InChIInChI=1S/C12H16ClF3N4/c1-9-10(6-13)7-17-11(18-9)20-4-2-19(3-5-20)8-12(14,15)16/h7H,2-6,8H2,1H3
InChIKeyZYFOVKNBKFTSEN-UHFFFAOYSA-N
MW308.74 g/mol
LogP2.21
Rot. Bonds3

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

5-(chloromethyl)-4-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine (PubChem CID 83183968) has the molecular formula C12H16ClF3N4 and a molecular weight of 308.74 g/mol. Its IUPAC name is 5-(chloromethyl)-4-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-(chloromethyl)-4-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine
PubChem CID83183968
Molecular FormulaC12H16ClF3N4
Molecular Weight308.74 g/mol
Exact Mass308.10
IUPAC Name5-(chloromethyl)-4-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine
SMILESCc1nc(N2CCN(CC(F)(F)F)CC2)ncc1CCl
InChIInChI=1S/C12H16ClF3N4/c1-9-10(6-13)7-17-11(18-9)20-4-2-19(3-5-20)8-12(14,15)16/h7H,2-6,8H2,1H3
InChIKeyZYFOVKNBKFTSEN-UHFFFAOYSA-N
XLogP2.21
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.74
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-4-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine?
The IUPAC name of 5-(chloromethyl)-4-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine (CID 83183968) is 5-(chloromethyl)-4-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine.
What is the SMILES notation for 5-(chloromethyl)-4-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine?
The canonical SMILES for 5-(chloromethyl)-4-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine is Cc1nc(N2CCN(CC(F)(F)F)CC2)ncc1CCl.
What is the InChIKey of 5-(chloromethyl)-4-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine?
The InChIKey is ZYFOVKNBKFTSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF3N4/c1-9-10(6-13)7-17-11(18-9)20-4-2-19(3-5-20)8-12(14,15)16/h7H,2-6,8H2,1H3.
What are the key properties of 5-(chloromethyl)-4-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine?
5-(chloromethyl)-4-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine has a molecular weight of 308.74 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-4-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine is sourced from PubChem (CID 83183968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).