4-piperazin-1-yl-2-(trifluoromethyl)pyrimidine;2,2,2-trifluoroacetic acid;2-(trifluoromethyl)pyrimidine

C16H15F9N6O2 — CID 87767979

IUPAC4-piperazin-1-yl-2-(trifluoromethyl)pyrimidine;2,2,2-trifluoroacetic acid;2-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1nccc(N2CCNCC2)n1.FC(F)(F)c1ncccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H11F3N4.C5H3F3N2.C2HF3O2/c10-9(11,12)8-14-2-1-7(15-8)16-5-3-13-4-6-16;6-5(7,8)4-9-2-1-3-10-4;3-2(4,5)1(6)7/h1-2,13H,3-6H2;1-3H;(H,6,7)
InChIKeyMCSXZIIAYXTUEN-UHFFFAOYSA-N
MW494.32 g/mol
LogP3.03
Rot. Bonds1

About 4-piperazin-1-yl-2-(trifluoromethyl)pyrimidine;2,2,2-trifluoroacetic acid;2-(trifluoromethyl)pyrimidine

4-piperazin-1-yl-2-(trifluoromethyl)pyrimidine;2,2,2-trifluoroacetic acid;2-(trifluoromethyl)pyrimidine (PubChem CID 87767979) has the molecular formula C16H15F9N6O2 and a molecular weight of 494.32 g/mol. Its IUPAC name is 4-piperazin-1-yl-2-(trifluoromethyl)pyrimidine;2,2,2-trifluoroacetic acid;2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-piperazin-1-yl-2-(trifluoromethyl)pyrimidine;2,2,2-trifluoroacetic acid;2-(trifluoromethyl)pyrimidine
PubChem CID87767979
Molecular FormulaC16H15F9N6O2
Molecular Weight494.32 g/mol
Exact Mass494.11
IUPAC Name4-piperazin-1-yl-2-(trifluoromethyl)pyrimidine;2,2,2-trifluoroacetic acid;2-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1nccc(N2CCNCC2)n1.FC(F)(F)c1ncccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H11F3N4.C5H3F3N2.C2HF3O2/c10-9(11,12)8-14-2-1-7(15-8)16-5-3-13-4-6-16;6-5(7,8)4-9-2-1-3-10-4;3-2(4,5)1(6)7/h1-2,13H,3-6H2;1-3H;(H,6,7)
InChIKeyMCSXZIIAYXTUEN-UHFFFAOYSA-N
XLogP3.03
TPSA104.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.32
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-piperazin-1-yl-2-(trifluoromethyl)pyrimidine;2,2,2-trifluoroacetic acid;2-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-piperazin-1-yl-2-(trifluoromethyl)pyrimidine;2,2,2-trifluoroacetic acid;2-(trifluoromethyl)pyrimidine (CID 87767979) is 4-piperazin-1-yl-2-(trifluoromethyl)pyrimidine;2,2,2-trifluoroacetic acid;2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-piperazin-1-yl-2-(trifluoromethyl)pyrimidine;2,2,2-trifluoroacetic acid;2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-piperazin-1-yl-2-(trifluoromethyl)pyrimidine;2,2,2-trifluoroacetic acid;2-(trifluoromethyl)pyrimidine is FC(F)(F)c1nccc(N2CCNCC2)n1.FC(F)(F)c1ncccn1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-piperazin-1-yl-2-(trifluoromethyl)pyrimidine;2,2,2-trifluoroacetic acid;2-(trifluoromethyl)pyrimidine?
The InChIKey is MCSXZIIAYXTUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4.C5H3F3N2.C2HF3O2/c10-9(11,12)8-14-2-1-7(15-8)16-5-3-13-4-6-16;6-5(7,8)4-9-2-1-3-10-4;3-2(4,5)1(6)7/h1-2,13H,3-6H2;1-3H;(H,6,7).
What are the key properties of 4-piperazin-1-yl-2-(trifluoromethyl)pyrimidine;2,2,2-trifluoroacetic acid;2-(trifluoromethyl)pyrimidine?
4-piperazin-1-yl-2-(trifluoromethyl)pyrimidine;2,2,2-trifluoroacetic acid;2-(trifluoromethyl)pyrimidine has a molecular weight of 494.32 g/mol, XLogP of 3.03, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-piperazin-1-yl-2-(trifluoromethyl)pyrimidine;2,2,2-trifluoroacetic acid;2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 87767979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).