tert-butyl 4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

C15H19BrF3N3O2 — CID 67399955

IUPACtert-butyl 4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(Br)cc2C(F)(F)F)CC1
InChIInChI=1S/C15H19BrF3N3O2/c1-14(2,3)24-13(23)22-6-4-21(5-7-22)12-11(15(17,18)19)8-10(16)9-20-12/h8-9H,4-7H2,1-3H3
InChIKeyFJKROZNAYOXDSM-UHFFFAOYSA-N
MW410.23 g/mol
LogP3.92
Rot. Bonds1

About tert-butyl 4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 67399955) has the molecular formula C15H19BrF3N3O2 and a molecular weight of 410.23 g/mol. Its IUPAC name is tert-butyl 4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID67399955
Molecular FormulaC15H19BrF3N3O2
Molecular Weight410.23 g/mol
Exact Mass409.06
IUPAC Nametert-butyl 4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(Br)cc2C(F)(F)F)CC1
InChIInChI=1S/C15H19BrF3N3O2/c1-14(2,3)24-13(23)22-6-4-21(5-7-22)12-11(15(17,18)19)8-10(16)9-20-12/h8-9H,4-7H2,1-3H3
InChIKeyFJKROZNAYOXDSM-UHFFFAOYSA-N
XLogP3.92
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.23
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (CID 67399955) is tert-butyl 4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncc(Br)cc2C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is FJKROZNAYOXDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrF3N3O2/c1-14(2,3)24-13(23)22-6-4-21(5-7-22)12-11(15(17,18)19)8-10(16)9-20-12/h8-9H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 410.23 g/mol, XLogP of 3.92, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 67399955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).