4-chloro-2-ethyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine

C12H16ClF3N4 — CID 80935912

IUPAC4-chloro-2-ethyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine
SMILESCCc1nc(Cl)cc(N2CCN(CC(F)(F)F)CC2)n1
InChIInChI=1S/C12H16ClF3N4/c1-2-10-17-9(13)7-11(18-10)20-5-3-19(4-6-20)8-12(14,15)16/h7H,2-6,8H2,1H3
InChIKeyDSUVPFULWGUTGN-UHFFFAOYSA-N
MW308.74 g/mol
LogP2.38
Rot. Bonds3

About 4-chloro-2-ethyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine

4-chloro-2-ethyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine (PubChem CID 80935912) has the molecular formula C12H16ClF3N4 and a molecular weight of 308.74 g/mol. Its IUPAC name is 4-chloro-2-ethyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-ethyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine
PubChem CID80935912
Molecular FormulaC12H16ClF3N4
Molecular Weight308.74 g/mol
Exact Mass308.10
IUPAC Name4-chloro-2-ethyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine
SMILESCCc1nc(Cl)cc(N2CCN(CC(F)(F)F)CC2)n1
InChIInChI=1S/C12H16ClF3N4/c1-2-10-17-9(13)7-11(18-10)20-5-3-19(4-6-20)8-12(14,15)16/h7H,2-6,8H2,1H3
InChIKeyDSUVPFULWGUTGN-UHFFFAOYSA-N
XLogP2.38
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 ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-ethyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine?
The IUPAC name of 4-chloro-2-ethyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine (CID 80935912) is 4-chloro-2-ethyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine.
What is the SMILES notation for 4-chloro-2-ethyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine?
The canonical SMILES for 4-chloro-2-ethyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine is CCc1nc(Cl)cc(N2CCN(CC(F)(F)F)CC2)n1.
What is the InChIKey of 4-chloro-2-ethyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine?
The InChIKey is DSUVPFULWGUTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF3N4/c1-2-10-17-9(13)7-11(18-10)20-5-3-19(4-6-20)8-12(14,15)16/h7H,2-6,8H2,1H3.
What are the key properties of 4-chloro-2-ethyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine?
4-chloro-2-ethyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine has a molecular weight of 308.74 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-ethyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine is sourced from PubChem (CID 80935912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).