tert-butyl 4-[(6-bromo-2-pyridinyl)-difluoromethyl]piperidine-1-carboxylate

C16H21BrF2N2O2 — CID 167388906

IUPACtert-butyl 4-[(6-bromo-2-pyridinyl)-difluoromethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(F)(F)c2cccc(Br)n2)CC1
InChIInChI=1S/C16H21BrF2N2O2/c1-15(2,3)23-14(22)21-9-7-11(8-10-21)16(18,19)12-5-4-6-13(17)20-12/h4-6,11H,7-10H2,1-3H3
InChIKeyFZPVTENSVMMONU-UHFFFAOYSA-N
MW391.26 g/mol
LogP4.58
Rot. Bonds2

About tert-butyl 4-[(6-bromo-2-pyridinyl)-difluoromethyl]piperidine-1-carboxylate

tert-butyl 4-[(6-bromo-2-pyridinyl)-difluoromethyl]piperidine-1-carboxylate (PubChem CID 167388906) has the molecular formula C16H21BrF2N2O2 and a molecular weight of 391.26 g/mol. Its IUPAC name is tert-butyl 4-[(6-bromo-2-pyridinyl)-difluoromethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(6-bromo-2-pyridinyl)-difluoromethyl]piperidine-1-carboxylate
PubChem CID167388906
Molecular FormulaC16H21BrF2N2O2
Molecular Weight391.26 g/mol
Exact Mass390.08
IUPAC Nametert-butyl 4-[(6-bromo-2-pyridinyl)-difluoromethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(F)(F)c2cccc(Br)n2)CC1
InChIInChI=1S/C16H21BrF2N2O2/c1-15(2,3)23-14(22)21-9-7-11(8-10-21)16(18,19)12-5-4-6-13(17)20-12/h4-6,11H,7-10H2,1-3H3
InChIKeyFZPVTENSVMMONU-UHFFFAOYSA-N
XLogP4.58
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.26
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-bromo-2-pyridinyl)-difluoromethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(6-bromo-2-pyridinyl)-difluoromethyl]piperidine-1-carboxylate (CID 167388906) is tert-butyl 4-[(6-bromo-2-pyridinyl)-difluoromethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(6-bromo-2-pyridinyl)-difluoromethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(6-bromo-2-pyridinyl)-difluoromethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(F)(F)c2cccc(Br)n2)CC1.
What is the InChIKey of tert-butyl 4-[(6-bromo-2-pyridinyl)-difluoromethyl]piperidine-1-carboxylate?
The InChIKey is FZPVTENSVMMONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrF2N2O2/c1-15(2,3)23-14(22)21-9-7-11(8-10-21)16(18,19)12-5-4-6-13(17)20-12/h4-6,11H,7-10H2,1-3H3.
What are the key properties of tert-butyl 4-[(6-bromo-2-pyridinyl)-difluoromethyl]piperidine-1-carboxylate?
tert-butyl 4-[(6-bromo-2-pyridinyl)-difluoromethyl]piperidine-1-carboxylate has a molecular weight of 391.26 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(6-bromo-2-pyridinyl)-difluoromethyl]piperidine-1-carboxylate is sourced from PubChem (CID 167388906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).