1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-4-fluoropiperidine;(2S)-1-tert-butyl-2-methylpiperidine

C28H56F3N3 — CID 160869442

IUPAC1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-4-fluoropiperidine;(2S)-1-tert-butyl-2-methylpiperidine
SMILESCC(C)(C)N1CCC(F)(F)CC1.CC(C)(C)N1CCC(F)CC1.C[C@H]1CCCCN1C(C)(C)C
InChIInChI=1S/C10H21N.C9H17F2N.C9H18FN/c1-9-7-5-6-8-11(9)10(2,3)4;1-8(2,3)12-6-4-9(10,11)5-7-12;1-9(2,3)11-6-4-8(10)5-7-11/h9H,5-8H2,1-4H3;4-7H2,1-3H3;8H,4-7H2,1-3H3/t9-;;/m0../s1
InChIKeySLOIOEBHELJCQP-WWPIYYJJSA-N
MW491.77 g/mol
LogP7.39
Rot. Bonds

About 1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-4-fluoropiperidine;(2S)-1-tert-butyl-2-methylpiperidine

1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-4-fluoropiperidine;(2S)-1-tert-butyl-2-methylpiperidine (PubChem CID 160869442) has the molecular formula C28H56F3N3 and a molecular weight of 491.77 g/mol. Its IUPAC name is 1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-4-fluoropiperidine;(2S)-1-tert-butyl-2-methylpiperidine.

Molecular Properties

Compound Name1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-4-fluoropiperidine;(2S)-1-tert-butyl-2-methylpiperidine
PubChem CID160869442
Molecular FormulaC28H56F3N3
Molecular Weight491.77 g/mol
Exact Mass491.44
IUPAC Name1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-4-fluoropiperidine;(2S)-1-tert-butyl-2-methylpiperidine
SMILESCC(C)(C)N1CCC(F)(F)CC1.CC(C)(C)N1CCC(F)CC1.C[C@H]1CCCCN1C(C)(C)C
InChIInChI=1S/C10H21N.C9H17F2N.C9H18FN/c1-9-7-5-6-8-11(9)10(2,3)4;1-8(2,3)12-6-4-9(10,11)5-7-12;1-9(2,3)11-6-4-8(10)5-7-11/h9H,5-8H2,1-4H3;4-7H2,1-3H3;8H,4-7H2,1-3H3/t9-;;/m0../s1
InChIKeySLOIOEBHELJCQP-WWPIYYJJSA-N
XLogP7.39
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.77
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-4-fluoropiperidine;(2S)-1-tert-butyl-2-methylpiperidine?
The IUPAC name of 1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-4-fluoropiperidine;(2S)-1-tert-butyl-2-methylpiperidine (CID 160869442) is 1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-4-fluoropiperidine;(2S)-1-tert-butyl-2-methylpiperidine.
What is the SMILES notation for 1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-4-fluoropiperidine;(2S)-1-tert-butyl-2-methylpiperidine?
The canonical SMILES for 1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-4-fluoropiperidine;(2S)-1-tert-butyl-2-methylpiperidine is CC(C)(C)N1CCC(F)(F)CC1.CC(C)(C)N1CCC(F)CC1.C[C@H]1CCCCN1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-4-fluoropiperidine;(2S)-1-tert-butyl-2-methylpiperidine?
The InChIKey is SLOIOEBHELJCQP-WWPIYYJJSA-N. The full InChI is InChI=1S/C10H21N.C9H17F2N.C9H18FN/c1-9-7-5-6-8-11(9)10(2,3)4;1-8(2,3)12-6-4-9(10,11)5-7-12;1-9(2,3)11-6-4-8(10)5-7-11/h9H,5-8H2,1-4H3;4-7H2,1-3H3;8H,4-7H2,1-3H3/t9-;;/m0../s1.
What are the key properties of 1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-4-fluoropiperidine;(2S)-1-tert-butyl-2-methylpiperidine?
1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-4-fluoropiperidine;(2S)-1-tert-butyl-2-methylpiperidine has a molecular weight of 491.77 g/mol, XLogP of 7.39, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-4-fluoropiperidine;(2S)-1-tert-butyl-2-methylpiperidine is sourced from PubChem (CID 160869442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).