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

C15H20ClF2N3O2 — CID 46899907

IUPACtert-butyl 4-[6-chloro-4-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(C(F)F)cc(Cl)n2)CC1
InChIInChI=1S/C15H20ClF2N3O2/c1-15(2,3)23-14(22)21-6-4-20(5-7-21)12-9-10(13(17)18)8-11(16)19-12/h8-9,13H,4-7H2,1-3H3
InChIKeyZUPZDDIFNCKYLO-UHFFFAOYSA-N
MW347.79 g/mol
LogP3.73
Rot. Bonds2

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

tert-butyl 4-[6-chloro-4-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 46899907) has the molecular formula C15H20ClF2N3O2 and a molecular weight of 347.79 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-4-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-chloro-4-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID46899907
Molecular FormulaC15H20ClF2N3O2
Molecular Weight347.79 g/mol
Exact Mass347.12
IUPAC Nametert-butyl 4-[6-chloro-4-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(C(F)F)cc(Cl)n2)CC1
InChIInChI=1S/C15H20ClF2N3O2/c1-15(2,3)23-14(22)21-6-4-20(5-7-21)12-9-10(13(17)18)8-11(16)19-12/h8-9,13H,4-7H2,1-3H3
InChIKeyZUPZDDIFNCKYLO-UHFFFAOYSA-N
XLogP3.73
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.79
LogP ≤ 53.73
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-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-chloro-4-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (CID 46899907) is tert-butyl 4-[6-chloro-4-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-chloro-4-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-chloro-4-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(C(F)F)cc(Cl)n2)CC1.
What is the InChIKey of tert-butyl 4-[6-chloro-4-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is ZUPZDDIFNCKYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClF2N3O2/c1-15(2,3)23-14(22)21-6-4-20(5-7-21)12-9-10(13(17)18)8-11(16)19-12/h8-9,13H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-[6-chloro-4-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-chloro-4-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 347.79 g/mol, XLogP of 3.73, 2 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-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 46899907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).