tert-butyl N-[1-(3,5-difluorophenyl)piperidin-4-yl]carbamate

C16H22F2N2O2 — CID 21090457

IUPACtert-butyl N-[1-(3,5-difluorophenyl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cc(F)cc(F)c2)CC1
InChIInChI=1S/C16H22F2N2O2/c1-16(2,3)22-15(21)19-13-4-6-20(7-5-13)14-9-11(17)8-12(18)10-14/h8-10,13H,4-7H2,1-3H3,(H,19,21)
InChIKeyVSDJHEOTUMIJCC-UHFFFAOYSA-N
MW312.36 g/mol
LogP3.46
Rot. Bonds2

About tert-butyl N-[1-(3,5-difluorophenyl)piperidin-4-yl]carbamate

tert-butyl N-[1-(3,5-difluorophenyl)piperidin-4-yl]carbamate (PubChem CID 21090457) has the molecular formula C16H22F2N2O2 and a molecular weight of 312.36 g/mol. Its IUPAC name is tert-butyl N-[1-(3,5-difluorophenyl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3,5-difluorophenyl)piperidin-4-yl]carbamate
PubChem CID21090457
Molecular FormulaC16H22F2N2O2
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Nametert-butyl N-[1-(3,5-difluorophenyl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cc(F)cc(F)c2)CC1
InChIInChI=1S/C16H22F2N2O2/c1-16(2,3)22-15(21)19-13-4-6-20(7-5-13)14-9-11(17)8-12(18)10-14/h8-10,13H,4-7H2,1-3H3,(H,19,21)
InChIKeyVSDJHEOTUMIJCC-UHFFFAOYSA-N
XLogP3.46
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3,5-difluorophenyl)piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(3,5-difluorophenyl)piperidin-4-yl]carbamate (CID 21090457) is tert-butyl N-[1-(3,5-difluorophenyl)piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3,5-difluorophenyl)piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3,5-difluorophenyl)piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2cc(F)cc(F)c2)CC1.
What is the InChIKey of tert-butyl N-[1-(3,5-difluorophenyl)piperidin-4-yl]carbamate?
The InChIKey is VSDJHEOTUMIJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2O2/c1-16(2,3)22-15(21)19-13-4-6-20(7-5-13)14-9-11(17)8-12(18)10-14/h8-10,13H,4-7H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-[1-(3,5-difluorophenyl)piperidin-4-yl]carbamate?
tert-butyl N-[1-(3,5-difluorophenyl)piperidin-4-yl]carbamate has a molecular weight of 312.36 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3,5-difluorophenyl)piperidin-4-yl]carbamate is sourced from PubChem (CID 21090457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).