tert-butyl 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

C15H19ClF3N3O2 — CID 46899906

IUPACtert-butyl 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(C(F)(F)F)cc(Cl)n2)CC1
InChIInChI=1S/C15H19ClF3N3O2/c1-14(2,3)24-13(23)22-6-4-21(5-7-22)12-9-10(15(17,18)19)8-11(16)20-12/h8-9H,4-7H2,1-3H3
InChIKeyZZYDLXQQUTXTFU-UHFFFAOYSA-N
MW365.78 g/mol
LogP3.81
Rot. Bonds1

About tert-butyl 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 46899906) has the molecular formula C15H19ClF3N3O2 and a molecular weight of 365.78 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID46899906
Molecular FormulaC15H19ClF3N3O2
Molecular Weight365.78 g/mol
Exact Mass365.11
IUPAC Nametert-butyl 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(C(F)(F)F)cc(Cl)n2)CC1
InChIInChI=1S/C15H19ClF3N3O2/c1-14(2,3)24-13(23)22-6-4-21(5-7-22)12-9-10(15(17,18)19)8-11(16)20-12/h8-9H,4-7H2,1-3H3
InChIKeyZZYDLXQQUTXTFU-UHFFFAOYSA-N
XLogP3.81
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.78
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (CID 46899906) is tert-butyl 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(C(F)(F)F)cc(Cl)n2)CC1.
What is the InChIKey of tert-butyl 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is ZZYDLXQQUTXTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClF3N3O2/c1-14(2,3)24-13(23)22-6-4-21(5-7-22)12-9-10(15(17,18)19)8-11(16)20-12/h8-9H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 365.78 g/mol, XLogP of 3.81, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 46899906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).