2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine

C16H17F3N4 — CID 750850

IUPAC2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine
SMILESFC(F)(F)c1cccc(CN2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C16H17F3N4/c17-16(18,19)14-4-1-3-13(11-14)12-22-7-9-23(10-8-22)15-20-5-2-6-21-15/h1-6,11H,7-10,12H2
InChIKeyRBCPRQOAWQLMTN-UHFFFAOYSA-N
MW322.33 g/mol
LogP2.82
Rot. Bonds3

About 2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine

2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine (PubChem CID 750850) has the molecular formula C16H17F3N4 and a molecular weight of 322.33 g/mol. Its IUPAC name is 2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine
PubChem CID750850
Molecular FormulaC16H17F3N4
Molecular Weight322.33 g/mol
Exact Mass322.14
IUPAC Name2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine
SMILESFC(F)(F)c1cccc(CN2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C16H17F3N4/c17-16(18,19)14-4-1-3-13(11-14)12-22-7-9-23(10-8-22)15-20-5-2-6-21-15/h1-6,11H,7-10,12H2
InChIKeyRBCPRQOAWQLMTN-UHFFFAOYSA-N
XLogP2.82
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine (CID 750850) is 2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine is FC(F)(F)c1cccc(CN2CCN(c3ncccn3)CC2)c1.
What is the InChIKey of 2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine?
The InChIKey is RBCPRQOAWQLMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4/c17-16(18,19)14-4-1-3-13(11-14)12-22-7-9-23(10-8-22)15-20-5-2-6-21-15/h1-6,11H,7-10,12H2.
What are the key properties of 2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine?
2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine has a molecular weight of 322.33 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 750850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).