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1-tert-butyl-3,3-difluoropiperidine;1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-4-fluoropiperidine;1-tert-butyl-4-(trifluoromethyl)piperidine

C37H70F8N4 — CID 158858302

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-tert-butyl-3,3-difluoropiperidine;1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-4-fluoropiperidine;1-tert-butyl-4-(trifluoromethyl)piperidine
SMILESCC(C)(C)N1CCC(C(F)(F)F)CC1.CC(C)(C)N1CCC(F)(F)CC1.CC(C)(C)N1CCC(F)CC1.CC(C)(C)N1CCCC(F)(F)C1
InChIInChI=1S/C10H18F3N.2C9H17F2N.C9H18FN/c1-9(2,3)14-6-4-8(5-7-14)10(11,12)13;1-8(2,3)12-6-4-9(10,11)5-7-12;1-8(2,3)12-6-4-5-9(10,11)7-12;1-9(2,3)11-6-4-8(10)5-7-11/h8H,4-7H2,1-3H3;2*4-7H2,1-3H3;8H,4-7H2,1-3H3
InChIKeyJAIMLMCQICQXRD-UHFFFAOYSA-N
MW722.98 g/mol
LogP10.31
Rot. Bonds

About 1-tert-butyl-3,3-difluoropiperidine;1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-4-fluoropiperidine;1-tert-butyl-4-(trifluoromethyl)piperidine

1-tert-butyl-3,3-difluoropiperidine;1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-4-fluoropiperidine;1-tert-butyl-4-(trifluoromethyl)piperidine (PubChem CID 158858302) has the molecular formula C37H70F8N4 and a molecular weight of 722.98 g/mol. Its IUPAC name is 1-tert-butyl-3,3-difluoropiperidine;1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-4-fluoropiperidine;1-tert-butyl-4-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name1-tert-butyl-3,3-difluoropiperidine;1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-4-fluoropiperidine;1-tert-butyl-4-(trifluoromethyl)piperidine
PubChem CID158858302
Molecular FormulaC37H70F8N4
Molecular Weight722.98 g/mol
Exact Mass722.55
IUPAC Name1-tert-butyl-3,3-difluoropiperidine;1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-4-fluoropiperidine;1-tert-butyl-4-(trifluoromethyl)piperidine
SMILESCC(C)(C)N1CCC(C(F)(F)F)CC1.CC(C)(C)N1CCC(F)(F)CC1.CC(C)(C)N1CCC(F)CC1.CC(C)(C)N1CCCC(F)(F)C1
InChIInChI=1S/C10H18F3N.2C9H17F2N.C9H18FN/c1-9(2,3)14-6-4-8(5-7-14)10(11,12)13;1-8(2,3)12-6-4-9(10,11)5-7-12;1-8(2,3)12-6-4-5-9(10,11)7-12;1-9(2,3)11-6-4-8(10)5-7-11/h8H,4-7H2,1-3H3;2*4-7H2,1-3H3;8H,4-7H2,1-3H3
InChIKeyJAIMLMCQICQXRD-UHFFFAOYSA-N
XLogP10.31
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.98
LogP ≤ 510.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3,3-difluoropiperidine;1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-4-fluoropiperidine;1-tert-butyl-4-(trifluoromethyl)piperidine?
The IUPAC name of 1-tert-butyl-3,3-difluoropiperidine;1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-4-fluoropiperidine;1-tert-butyl-4-(trifluoromethyl)piperidine (CID 158858302) is 1-tert-butyl-3,3-difluoropiperidine;1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-4-fluoropiperidine;1-tert-butyl-4-(trifluoromethyl)piperidine.
What is the SMILES notation for 1-tert-butyl-3,3-difluoropiperidine;1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-4-fluoropiperidine;1-tert-butyl-4-(trifluoromethyl)piperidine?
The canonical SMILES for 1-tert-butyl-3,3-difluoropiperidine;1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-4-fluoropiperidine;1-tert-butyl-4-(trifluoromethyl)piperidine is CC(C)(C)N1CCC(C(F)(F)F)CC1.CC(C)(C)N1CCC(F)(F)CC1.CC(C)(C)N1CCC(F)CC1.CC(C)(C)N1CCCC(F)(F)C1.
What is the InChIKey of 1-tert-butyl-3,3-difluoropiperidine;1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-4-fluoropiperidine;1-tert-butyl-4-(trifluoromethyl)piperidine?
The InChIKey is JAIMLMCQICQXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3N.2C9H17F2N.C9H18FN/c1-9(2,3)14-6-4-8(5-7-14)10(11,12)13;1-8(2,3)12-6-4-9(10,11)5-7-12;1-8(2,3)12-6-4-5-9(10,11)7-12;1-9(2,3)11-6-4-8(10)5-7-11/h8H,4-7H2,1-3H3;2*4-7H2,1-3H3;8H,4-7H2,1-3H3.
What are the key properties of 1-tert-butyl-3,3-difluoropiperidine;1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-4-fluoropiperidine;1-tert-butyl-4-(trifluoromethyl)piperidine?
1-tert-butyl-3,3-difluoropiperidine;1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-4-fluoropiperidine;1-tert-butyl-4-(trifluoromethyl)piperidine has a molecular weight of 722.98 g/mol, XLogP of 10.31, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3,3-difluoropiperidine;1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-4-fluoropiperidine;1-tert-butyl-4-(trifluoromethyl)piperidine is sourced from PubChem (CID 158858302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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