4-chloro-5-ethyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine

C12H16ClF3N4 — CID 63728211

IUPAC4-chloro-5-ethyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine
SMILESCCc1c(Cl)ncnc1N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H16ClF3N4/c1-2-9-10(13)17-8-18-11(9)20-5-3-19(4-6-20)7-12(14,15)16/h8H,2-7H2,1H3
InChIKeyNDQYXDFFYNSZKJ-UHFFFAOYSA-N
MW308.74 g/mol
LogP2.38
Rot. Bonds3

About 4-chloro-5-ethyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine

4-chloro-5-ethyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine (PubChem CID 63728211) has the molecular formula C12H16ClF3N4 and a molecular weight of 308.74 g/mol. Its IUPAC name is 4-chloro-5-ethyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-chloro-5-ethyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine
PubChem CID63728211
Molecular FormulaC12H16ClF3N4
Molecular Weight308.74 g/mol
Exact Mass308.10
IUPAC Name4-chloro-5-ethyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine
SMILESCCc1c(Cl)ncnc1N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H16ClF3N4/c1-2-9-10(13)17-8-18-11(9)20-5-3-19(4-6-20)7-12(14,15)16/h8H,2-7H2,1H3
InChIKeyNDQYXDFFYNSZKJ-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-5-ethyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine?
The IUPAC name of 4-chloro-5-ethyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine (CID 63728211) is 4-chloro-5-ethyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine.
What is the SMILES notation for 4-chloro-5-ethyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine?
The canonical SMILES for 4-chloro-5-ethyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine is CCc1c(Cl)ncnc1N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 4-chloro-5-ethyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine?
The InChIKey is NDQYXDFFYNSZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF3N4/c1-2-9-10(13)17-8-18-11(9)20-5-3-19(4-6-20)7-12(14,15)16/h8H,2-7H2,1H3.
What are the key properties of 4-chloro-5-ethyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine?
4-chloro-5-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-5-ethyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine is sourced from PubChem (CID 63728211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).