1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-4-fluoropiperidine;(3R)-1-tert-butyl-3-fluoropyrrolidine;1-tert-butyl-4-methylpiperazine;4-tert-butylmorpholine

C43H88F4N6O — CID 161388502

IUPAC1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-4-fluoropiperidine;(3R)-1-tert-butyl-3-fluoropyrrolidine;1-tert-butyl-4-methylpiperazine;4-tert-butylmorpholine
SMILESCC(C)(C)N1CCC(F)(F)CC1.CC(C)(C)N1CCC(F)CC1.CC(C)(C)N1CCOCC1.CC(C)(C)N1CC[C@@H](F)C1.CN1CCN(C(C)(C)C)CC1
InChIInChI=1S/C9H17F2N.C9H18FN.C9H20N2.C8H16FN.C8H17NO/c1-8(2,3)12-6-4-9(10,11)5-7-12;1-9(2,3)11-6-4-8(10)5-7-11;1-9(2,3)11-7-5-10(4)6-8-11;1-8(2,3)10-5-4-7(9)6-10;1-8(2,3)9-4-6-10-7-5-9/h4-7H2,1-3H3;8H,4-7H2,1-3H3;5-8H2,1-4H3;7H,4-6H2,1-3H3;4-7H2,1-3H3/t;;;7-;/m...1./s1
InChIKeyVSQXEOBVMFMHKY-WDUUWYJCSA-N
MW781.21 g/mol
LogP8.71
Rot. Bonds

About 1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-4-fluoropiperidine;(3R)-1-tert-butyl-3-fluoropyrrolidine;1-tert-butyl-4-methylpiperazine;4-tert-butylmorpholine

1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-4-fluoropiperidine;(3R)-1-tert-butyl-3-fluoropyrrolidine;1-tert-butyl-4-methylpiperazine;4-tert-butylmorpholine (PubChem CID 161388502) has the molecular formula C43H88F4N6O and a molecular weight of 781.21 g/mol. Its IUPAC name is 1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-4-fluoropiperidine;(3R)-1-tert-butyl-3-fluoropyrrolidine;1-tert-butyl-4-methylpiperazine;4-tert-butylmorpholine.

Molecular Properties

Compound Name1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-4-fluoropiperidine;(3R)-1-tert-butyl-3-fluoropyrrolidine;1-tert-butyl-4-methylpiperazine;4-tert-butylmorpholine
PubChem CID161388502
Molecular FormulaC43H88F4N6O
Molecular Weight781.21 g/mol
Exact Mass780.70
IUPAC Name1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-4-fluoropiperidine;(3R)-1-tert-butyl-3-fluoropyrrolidine;1-tert-butyl-4-methylpiperazine;4-tert-butylmorpholine
SMILESCC(C)(C)N1CCC(F)(F)CC1.CC(C)(C)N1CCC(F)CC1.CC(C)(C)N1CCOCC1.CC(C)(C)N1CC[C@@H](F)C1.CN1CCN(C(C)(C)C)CC1
InChIInChI=1S/C9H17F2N.C9H18FN.C9H20N2.C8H16FN.C8H17NO/c1-8(2,3)12-6-4-9(10,11)5-7-12;1-9(2,3)11-6-4-8(10)5-7-11;1-9(2,3)11-7-5-10(4)6-8-11;1-8(2,3)10-5-4-7(9)6-10;1-8(2,3)9-4-6-10-7-5-9/h4-7H2,1-3H3;8H,4-7H2,1-3H3;5-8H2,1-4H3;7H,4-6H2,1-3H3;4-7H2,1-3H3/t;;;7-;/m...1./s1
InChIKeyVSQXEOBVMFMHKY-WDUUWYJCSA-N
XLogP8.71
TPSA28.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.21
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-4-fluoropiperidine;(3R)-1-tert-butyl-3-fluoropyrrolidine;1-tert-butyl-4-methylpiperazine;4-tert-butylmorpholine with MolForge

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Launch Full Analysis

Related Compounds

1-Tert-butyl-2-methylpiperidine;1-tert-butyl-2-methylpyrrolidine;4-tert-butylmorpholine;1-tert-butylpiperidine;1-tert-butylpyrrolidine;1-tert-butyl-2-(trifluoromethyl)piperidine
CID 157201065
1-Tert-butyl-3,3-difluoropiperidine;1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-3-fluoropiperidine;1-tert-butyl-4-fluoropiperidine;4-tert-butylmorpholine;1-tert-butylpiperidine;1-tert-butylpyrrolidine
CID 157404259
4,4-Difluoro-1-propan-2-ylpiperidine;methane;1-methyl-4-propan-2-ylpiperazine;4-propan-2-ylmorpholine;bis(1-propan-2-ylpiperidine)
CID 157749649
1-Tert-butyl-4,4-difluoropiperidine;1-tert-butyl-3-fluoro-3-methylpiperidine;1-tert-butyl-3-fluoropiperidine;1-tert-butyl-4-fluoropiperidine;4-tert-butylmorpholine;1-tert-butylpiperidine;1-tert-butylpyrrolidine
CID 160055716
1-Tert-butyl-4,4-difluoropiperidine;1-tert-butyl-3-fluoro-3-methylpiperidine;1-tert-butyl-4-fluoropiperidine;1-tert-butyl-3-methylpiperidine;4-tert-butylmorpholine;1-tert-butylpiperidine;1-tert-butylpyrrolidine
CID 160970847
4,4-Difluoro-1-propan-2-ylpiperidine;1-methyl-4-propan-2-ylpiperazine;4-propan-2-ylmorpholine;bis(1-propan-2-ylpiperidine)
CID 161332701
1,4-Di(propan-2-yl)piperazine;tetrakis(2-methylpropane);1-methyl-4-propan-2-ylpiperazine;4-propan-2-ylmorpholine;1-propan-2-ylpiperidine;1-propan-2-ylpyrrolidine
CID 158438628
1-Tert-butyl-4-methylpiperazine;4-tert-butylmorpholine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine
CID 158536098
1-Tert-butyl-4-(2,2-dimethylpropyl)piperazine;4-(2,2-dimethylpropyl)morpholine;1-(2,2-dimethylpropyl)piperidine;1-(2,2-dimethylpropyl)pyrrolidine
CID 158578545
4-Tert-butyl-1,1-dimethylpiperazin-1-ium;4-tert-butyl-4-methylmorpholin-4-ium;1-tert-butyl-1-methylpiperidin-1-ium;1-tert-butyl-1-methylpyrrolidin-1-ium
CID 158852639
1-Tert-butyl-4-methylpiperazine;4-tert-butylmorpholine;1-tert-butylpiperazine;1-tert-butylpiperidine;1-tert-butylpyrrolidine
CID 159135855
1-Tert-butyl-4-aza-1-azoniabicyclo[2.2.2]octane;1-tert-butyl-1,4-dimethylpiperazin-1-ium;4-tert-butyl-4-methylmorpholin-4-ium;1-tert-butyl-1-methylpiperidin-1-ium;1-tert-butyl-1-methylpyrrolidin-1-ium;tert-butyl(triethyl)azanium;tert-butyl(trimethyl)azanium;1-tert-butyl-1,4,4-trimethylpiperazine-1,4-diium
CID 159190834

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-4-fluoropiperidine;(3R)-1-tert-butyl-3-fluoropyrrolidine;1-tert-butyl-4-methylpiperazine;4-tert-butylmorpholine?
The IUPAC name of 1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-4-fluoropiperidine;(3R)-1-tert-butyl-3-fluoropyrrolidine;1-tert-butyl-4-methylpiperazine;4-tert-butylmorpholine (CID 161388502) is 1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-4-fluoropiperidine;(3R)-1-tert-butyl-3-fluoropyrrolidine;1-tert-butyl-4-methylpiperazine;4-tert-butylmorpholine.
What is the SMILES notation for 1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-4-fluoropiperidine;(3R)-1-tert-butyl-3-fluoropyrrolidine;1-tert-butyl-4-methylpiperazine;4-tert-butylmorpholine?
The canonical SMILES for 1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-4-fluoropiperidine;(3R)-1-tert-butyl-3-fluoropyrrolidine;1-tert-butyl-4-methylpiperazine;4-tert-butylmorpholine is CC(C)(C)N1CCC(F)(F)CC1.CC(C)(C)N1CCC(F)CC1.CC(C)(C)N1CCOCC1.CC(C)(C)N1CC[C@@H](F)C1.CN1CCN(C(C)(C)C)CC1.
What is the InChIKey of 1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-4-fluoropiperidine;(3R)-1-tert-butyl-3-fluoropyrrolidine;1-tert-butyl-4-methylpiperazine;4-tert-butylmorpholine?
The InChIKey is VSQXEOBVMFMHKY-WDUUWYJCSA-N. The full InChI is InChI=1S/C9H17F2N.C9H18FN.C9H20N2.C8H16FN.C8H17NO/c1-8(2,3)12-6-4-9(10,11)5-7-12;1-9(2,3)11-6-4-8(10)5-7-11;1-9(2,3)11-7-5-10(4)6-8-11;1-8(2,3)10-5-4-7(9)6-10;1-8(2,3)9-4-6-10-7-5-9/h4-7H2,1-3H3;8H,4-7H2,1-3H3;5-8H2,1-4H3;7H,4-6H2,1-3H3;4-7H2,1-3H3/t;;;7-;/m...1./s1.
What are the key properties of 1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-4-fluoropiperidine;(3R)-1-tert-butyl-3-fluoropyrrolidine;1-tert-butyl-4-methylpiperazine;4-tert-butylmorpholine?
1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-4-fluoropiperidine;(3R)-1-tert-butyl-3-fluoropyrrolidine;1-tert-butyl-4-methylpiperazine;4-tert-butylmorpholine has a molecular weight of 781.21 g/mol, XLogP of 8.71, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-4-fluoropiperidine;(3R)-1-tert-butyl-3-fluoropyrrolidine;1-tert-butyl-4-methylpiperazine;4-tert-butylmorpholine is sourced from PubChem (CID 161388502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).