1-tert-butyl-2,2-difluoropiperidine;1-tert-butyl-3,3-difluoropiperidine;1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-3,3-difluoropyrrolidine

C35H66F8N4 — CID 159002450

IUPAC1-tert-butyl-2,2-difluoropiperidine;1-tert-butyl-3,3-difluoropiperidine;1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-3,3-difluoropyrrolidine
SMILESCC(C)(C)N1CCC(F)(F)C1.CC(C)(C)N1CCC(F)(F)CC1.CC(C)(C)N1CCCC(F)(F)C1.CC(C)(C)N1CCCCC1(F)F
InChIInChI=1S/3C9H17F2N.C8H15F2N/c1-8(2,3)12-6-4-9(10,11)5-7-12;1-8(2,3)12-6-4-5-9(10,11)7-12;1-8(2,3)12-7-5-4-6-9(12,10)11;1-7(2,3)11-5-4-8(9,10)6-11/h3*4-7H2,1-3H3;4-6H2,1-3H3
InChIKeyJRMQHIPIOBTIBJ-UHFFFAOYSA-N
MW694.93 g/mol
LogP10.02
Rot. Bonds

About 1-tert-butyl-2,2-difluoropiperidine;1-tert-butyl-3,3-difluoropiperidine;1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-3,3-difluoropyrrolidine

1-tert-butyl-2,2-difluoropiperidine;1-tert-butyl-3,3-difluoropiperidine;1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-3,3-difluoropyrrolidine (PubChem CID 159002450) has the molecular formula C35H66F8N4 and a molecular weight of 694.93 g/mol. Its IUPAC name is 1-tert-butyl-2,2-difluoropiperidine;1-tert-butyl-3,3-difluoropiperidine;1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-3,3-difluoropyrrolidine.

Molecular Properties

Compound Name1-tert-butyl-2,2-difluoropiperidine;1-tert-butyl-3,3-difluoropiperidine;1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-3,3-difluoropyrrolidine
PubChem CID159002450
Molecular FormulaC35H66F8N4
Molecular Weight694.93 g/mol
Exact Mass694.52
IUPAC Name1-tert-butyl-2,2-difluoropiperidine;1-tert-butyl-3,3-difluoropiperidine;1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-3,3-difluoropyrrolidine
SMILESCC(C)(C)N1CCC(F)(F)C1.CC(C)(C)N1CCC(F)(F)CC1.CC(C)(C)N1CCCC(F)(F)C1.CC(C)(C)N1CCCCC1(F)F
InChIInChI=1S/3C9H17F2N.C8H15F2N/c1-8(2,3)12-6-4-9(10,11)5-7-12;1-8(2,3)12-6-4-5-9(10,11)7-12;1-8(2,3)12-7-5-4-6-9(12,10)11;1-7(2,3)11-5-4-8(9,10)6-11/h3*4-7H2,1-3H3;4-6H2,1-3H3
InChIKeyJRMQHIPIOBTIBJ-UHFFFAOYSA-N
XLogP10.02
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.93
LogP ≤ 510.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 1-tert-butyl-2,2-difluoropiperidine;1-tert-butyl-3,3-difluoropiperidine;1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-3,3-difluoropyrrolidine with MolForge

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Launch Full Analysis

Related Compounds

1-Tert-butyl-4,4-difluoropiperidine;1-tert-butylpiperidine;1-tert-butylpyrrolidine
CID 163717805
1-Tert-butyl-4-methylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane
CID 158187720
Tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane
CID 159001903
1-Tert-butyl-4-methylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine
CID 159082371
1-Tert-butyl-4-methanidylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane
CID 159578535
Bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;1-(2-methylpropyl)piperidine
CID 161010366
Bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane;1-propan-2-ylpiperidine
CID 165046860

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2,2-difluoropiperidine;1-tert-butyl-3,3-difluoropiperidine;1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-3,3-difluoropyrrolidine?
The IUPAC name of 1-tert-butyl-2,2-difluoropiperidine;1-tert-butyl-3,3-difluoropiperidine;1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-3,3-difluoropyrrolidine (CID 159002450) is 1-tert-butyl-2,2-difluoropiperidine;1-tert-butyl-3,3-difluoropiperidine;1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-3,3-difluoropyrrolidine.
What is the SMILES notation for 1-tert-butyl-2,2-difluoropiperidine;1-tert-butyl-3,3-difluoropiperidine;1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-3,3-difluoropyrrolidine?
The canonical SMILES for 1-tert-butyl-2,2-difluoropiperidine;1-tert-butyl-3,3-difluoropiperidine;1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-3,3-difluoropyrrolidine is CC(C)(C)N1CCC(F)(F)C1.CC(C)(C)N1CCC(F)(F)CC1.CC(C)(C)N1CCCC(F)(F)C1.CC(C)(C)N1CCCCC1(F)F.
What is the InChIKey of 1-tert-butyl-2,2-difluoropiperidine;1-tert-butyl-3,3-difluoropiperidine;1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-3,3-difluoropyrrolidine?
The InChIKey is JRMQHIPIOBTIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H17F2N.C8H15F2N/c1-8(2,3)12-6-4-9(10,11)5-7-12;1-8(2,3)12-6-4-5-9(10,11)7-12;1-8(2,3)12-7-5-4-6-9(12,10)11;1-7(2,3)11-5-4-8(9,10)6-11/h3*4-7H2,1-3H3;4-6H2,1-3H3.
What are the key properties of 1-tert-butyl-2,2-difluoropiperidine;1-tert-butyl-3,3-difluoropiperidine;1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-3,3-difluoropyrrolidine?
1-tert-butyl-2,2-difluoropiperidine;1-tert-butyl-3,3-difluoropiperidine;1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-3,3-difluoropyrrolidine has a molecular weight of 694.93 g/mol, XLogP of 10.02, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2,2-difluoropiperidine;1-tert-butyl-3,3-difluoropiperidine;1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-3,3-difluoropyrrolidine is sourced from PubChem (CID 159002450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).