tert-butyl 2-[4-[(3,4-difluorophenyl)methylamino]phenyl]piperidine-1-carboxylate

C23H28F2N2O2 — CID 68995181

IUPACtert-butyl 2-[4-[(3,4-difluorophenyl)methylamino]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1c1ccc(NCc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C23H28F2N2O2/c1-23(2,3)29-22(28)27-13-5-4-6-21(27)17-8-10-18(11-9-17)26-15-16-7-12-19(24)20(25)14-16/h7-12,14,21,26H,4-6,13,15H2,1-3H3
InChIKeyWJPLIUFPIQWGCW-UHFFFAOYSA-N
MW402.49 g/mol
LogP6.04
Rot. Bonds4

About tert-butyl 2-[4-[(3,4-difluorophenyl)methylamino]phenyl]piperidine-1-carboxylate

tert-butyl 2-[4-[(3,4-difluorophenyl)methylamino]phenyl]piperidine-1-carboxylate (PubChem CID 68995181) has the molecular formula C23H28F2N2O2 and a molecular weight of 402.49 g/mol. Its IUPAC name is tert-butyl 2-[4-[(3,4-difluorophenyl)methylamino]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(3,4-difluorophenyl)methylamino]phenyl]piperidine-1-carboxylate
PubChem CID68995181
Molecular FormulaC23H28F2N2O2
Molecular Weight402.49 g/mol
Exact Mass402.21
IUPAC Nametert-butyl 2-[4-[(3,4-difluorophenyl)methylamino]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1c1ccc(NCc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C23H28F2N2O2/c1-23(2,3)29-22(28)27-13-5-4-6-21(27)17-8-10-18(11-9-17)26-15-16-7-12-19(24)20(25)14-16/h7-12,14,21,26H,4-6,13,15H2,1-3H3
InChIKeyWJPLIUFPIQWGCW-UHFFFAOYSA-N
XLogP6.04
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(3,4-difluorophenyl)methylamino]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-[(3,4-difluorophenyl)methylamino]phenyl]piperidine-1-carboxylate (CID 68995181) is tert-butyl 2-[4-[(3,4-difluorophenyl)methylamino]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-[(3,4-difluorophenyl)methylamino]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-[(3,4-difluorophenyl)methylamino]phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1c1ccc(NCc2ccc(F)c(F)c2)cc1.
What is the InChIKey of tert-butyl 2-[4-[(3,4-difluorophenyl)methylamino]phenyl]piperidine-1-carboxylate?
The InChIKey is WJPLIUFPIQWGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N2O2/c1-23(2,3)29-22(28)27-13-5-4-6-21(27)17-8-10-18(11-9-17)26-15-16-7-12-19(24)20(25)14-16/h7-12,14,21,26H,4-6,13,15H2,1-3H3.
What are the key properties of tert-butyl 2-[4-[(3,4-difluorophenyl)methylamino]phenyl]piperidine-1-carboxylate?
tert-butyl 2-[4-[(3,4-difluorophenyl)methylamino]phenyl]piperidine-1-carboxylate has a molecular weight of 402.49 g/mol, XLogP of 6.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(3,4-difluorophenyl)methylamino]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 68995181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).