tert-butyl N-[[2-[2-(2,2-difluoroethoxy)ethylamino]cyclohexyl]methyl]carbamate

C16H30F2N2O3 — CID 102978141

IUPACtert-butyl N-[[2-[2-(2,2-difluoroethoxy)ethylamino]cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCCC1NCCOCC(F)F
InChIInChI=1S/C16H30F2N2O3/c1-16(2,3)23-15(21)20-10-12-6-4-5-7-13(12)19-8-9-22-11-14(17)18/h12-14,19H,4-11H2,1-3H3,(H,20,21)
InChIKeyYKHABMFLJGGZTO-UHFFFAOYSA-N
MW336.42 g/mol
LogP2.94
Rot. Bonds8

About tert-butyl N-[[2-[2-(2,2-difluoroethoxy)ethylamino]cyclohexyl]methyl]carbamate

tert-butyl N-[[2-[2-(2,2-difluoroethoxy)ethylamino]cyclohexyl]methyl]carbamate (PubChem CID 102978141) has the molecular formula C16H30F2N2O3 and a molecular weight of 336.42 g/mol. Its IUPAC name is tert-butyl N-[[2-[2-(2,2-difluoroethoxy)ethylamino]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[2-(2,2-difluoroethoxy)ethylamino]cyclohexyl]methyl]carbamate
PubChem CID102978141
Molecular FormulaC16H30F2N2O3
Molecular Weight336.42 g/mol
Exact Mass336.22
IUPAC Nametert-butyl N-[[2-[2-(2,2-difluoroethoxy)ethylamino]cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCCC1NCCOCC(F)F
InChIInChI=1S/C16H30F2N2O3/c1-16(2,3)23-15(21)20-10-12-6-4-5-7-13(12)19-8-9-22-11-14(17)18/h12-14,19H,4-11H2,1-3H3,(H,20,21)
InChIKeyYKHABMFLJGGZTO-UHFFFAOYSA-N
XLogP2.94
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[2-(2,2-difluoroethoxy)ethylamino]cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-[2-(2,2-difluoroethoxy)ethylamino]cyclohexyl]methyl]carbamate (CID 102978141) is tert-butyl N-[[2-[2-(2,2-difluoroethoxy)ethylamino]cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[2-(2,2-difluoroethoxy)ethylamino]cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-[2-(2,2-difluoroethoxy)ethylamino]cyclohexyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCCCC1NCCOCC(F)F.
What is the InChIKey of tert-butyl N-[[2-[2-(2,2-difluoroethoxy)ethylamino]cyclohexyl]methyl]carbamate?
The InChIKey is YKHABMFLJGGZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F2N2O3/c1-16(2,3)23-15(21)20-10-12-6-4-5-7-13(12)19-8-9-22-11-14(17)18/h12-14,19H,4-11H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl N-[[2-[2-(2,2-difluoroethoxy)ethylamino]cyclohexyl]methyl]carbamate?
tert-butyl N-[[2-[2-(2,2-difluoroethoxy)ethylamino]cyclohexyl]methyl]carbamate has a molecular weight of 336.42 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[2-(2,2-difluoroethoxy)ethylamino]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 102978141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).