1-tert-butyl-4,4-difluoropiperidine;1-tert-butylpiperidine;1-tert-butylpyrrolidine

C26H53F2N3 — CID 163717805

IUPAC1-tert-butyl-4,4-difluoropiperidine;1-tert-butylpiperidine;1-tert-butylpyrrolidine
SMILESCC(C)(C)N1CCC(F)(F)CC1.CC(C)(C)N1CCCC1.CC(C)(C)N1CCCCC1
InChIInChI=1S/C9H17F2N.C9H19N.C8H17N/c1-8(2,3)12-6-4-9(10,11)5-7-12;1-9(2,3)10-7-5-4-6-8-10;1-8(2,3)9-6-4-5-7-9/h4-7H2,1-3H3;4-8H2,1-3H3;4-7H2,1-3H3
InChIKeyKOWTVAYIZPLRSJ-UHFFFAOYSA-N
MW445.73 g/mol
LogP6.67
Rot. Bonds

About 1-tert-butyl-4,4-difluoropiperidine;1-tert-butylpiperidine;1-tert-butylpyrrolidine

1-tert-butyl-4,4-difluoropiperidine;1-tert-butylpiperidine;1-tert-butylpyrrolidine (PubChem CID 163717805) has the molecular formula C26H53F2N3 and a molecular weight of 445.73 g/mol. Its IUPAC name is 1-tert-butyl-4,4-difluoropiperidine;1-tert-butylpiperidine;1-tert-butylpyrrolidine.

Molecular Properties

Compound Name1-tert-butyl-4,4-difluoropiperidine;1-tert-butylpiperidine;1-tert-butylpyrrolidine
PubChem CID163717805
Molecular FormulaC26H53F2N3
Molecular Weight445.73 g/mol
Exact Mass445.42
IUPAC Name1-tert-butyl-4,4-difluoropiperidine;1-tert-butylpiperidine;1-tert-butylpyrrolidine
SMILESCC(C)(C)N1CCC(F)(F)CC1.CC(C)(C)N1CCCC1.CC(C)(C)N1CCCCC1
InChIInChI=1S/C9H17F2N.C9H19N.C8H17N/c1-8(2,3)12-6-4-9(10,11)5-7-12;1-9(2,3)10-7-5-4-6-8-10;1-8(2,3)9-6-4-5-7-9/h4-7H2,1-3H3;4-8H2,1-3H3;4-7H2,1-3H3
InChIKeyKOWTVAYIZPLRSJ-UHFFFAOYSA-N
XLogP6.67
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.73
LogP ≤ 56.67
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-butylpiperidine;1-tert-butylpyrrolidine?
The IUPAC name of 1-tert-butyl-4,4-difluoropiperidine;1-tert-butylpiperidine;1-tert-butylpyrrolidine (CID 163717805) is 1-tert-butyl-4,4-difluoropiperidine;1-tert-butylpiperidine;1-tert-butylpyrrolidine.
What is the SMILES notation for 1-tert-butyl-4,4-difluoropiperidine;1-tert-butylpiperidine;1-tert-butylpyrrolidine?
The canonical SMILES for 1-tert-butyl-4,4-difluoropiperidine;1-tert-butylpiperidine;1-tert-butylpyrrolidine is CC(C)(C)N1CCC(F)(F)CC1.CC(C)(C)N1CCCC1.CC(C)(C)N1CCCCC1.
What is the InChIKey of 1-tert-butyl-4,4-difluoropiperidine;1-tert-butylpiperidine;1-tert-butylpyrrolidine?
The InChIKey is KOWTVAYIZPLRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F2N.C9H19N.C8H17N/c1-8(2,3)12-6-4-9(10,11)5-7-12;1-9(2,3)10-7-5-4-6-8-10;1-8(2,3)9-6-4-5-7-9/h4-7H2,1-3H3;4-8H2,1-3H3;4-7H2,1-3H3.
What are the key properties of 1-tert-butyl-4,4-difluoropiperidine;1-tert-butylpiperidine;1-tert-butylpyrrolidine?
1-tert-butyl-4,4-difluoropiperidine;1-tert-butylpiperidine;1-tert-butylpyrrolidine has a molecular weight of 445.73 g/mol, XLogP of 6.67, 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-butylpiperidine;1-tert-butylpyrrolidine is sourced from PubChem (CID 163717805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).