1-butyl-4,4-bis(trifluoromethylsulfonyl)piperidine

C11H17F6NO4S2 — CID 159862545

IUPAC1-butyl-4,4-bis(trifluoromethylsulfonyl)piperidine
SMILESCCCCN1CCC(S(=O)(=O)C(F)(F)F)(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C11H17F6NO4S2/c1-2-3-6-18-7-4-9(5-8-18,23(19,20)10(12,13)14)24(21,22)11(15,16)17/h2-8H2,1H3
InChIKeyKZOSUBAZYNSLIO-UHFFFAOYSA-N
MW405.38 g/mol
LogP2.45
Rot. Bonds5

About 1-butyl-4,4-bis(trifluoromethylsulfonyl)piperidine

1-butyl-4,4-bis(trifluoromethylsulfonyl)piperidine (PubChem CID 159862545) has the molecular formula C11H17F6NO4S2 and a molecular weight of 405.38 g/mol. Its IUPAC name is 1-butyl-4,4-bis(trifluoromethylsulfonyl)piperidine.

Molecular Properties

Compound Name1-butyl-4,4-bis(trifluoromethylsulfonyl)piperidine
PubChem CID159862545
Molecular FormulaC11H17F6NO4S2
Molecular Weight405.38 g/mol
Exact Mass405.05
IUPAC Name1-butyl-4,4-bis(trifluoromethylsulfonyl)piperidine
SMILESCCCCN1CCC(S(=O)(=O)C(F)(F)F)(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C11H17F6NO4S2/c1-2-3-6-18-7-4-9(5-8-18,23(19,20)10(12,13)14)24(21,22)11(15,16)17/h2-8H2,1H3
InChIKeyKZOSUBAZYNSLIO-UHFFFAOYSA-N
XLogP2.45
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4,4-bis(trifluoromethylsulfonyl)piperidine?
The IUPAC name of 1-butyl-4,4-bis(trifluoromethylsulfonyl)piperidine (CID 159862545) is 1-butyl-4,4-bis(trifluoromethylsulfonyl)piperidine.
What is the SMILES notation for 1-butyl-4,4-bis(trifluoromethylsulfonyl)piperidine?
The canonical SMILES for 1-butyl-4,4-bis(trifluoromethylsulfonyl)piperidine is CCCCN1CCC(S(=O)(=O)C(F)(F)F)(S(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 1-butyl-4,4-bis(trifluoromethylsulfonyl)piperidine?
The InChIKey is KZOSUBAZYNSLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F6NO4S2/c1-2-3-6-18-7-4-9(5-8-18,23(19,20)10(12,13)14)24(21,22)11(15,16)17/h2-8H2,1H3.
What are the key properties of 1-butyl-4,4-bis(trifluoromethylsulfonyl)piperidine?
1-butyl-4,4-bis(trifluoromethylsulfonyl)piperidine has a molecular weight of 405.38 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4,4-bis(trifluoromethylsulfonyl)piperidine is sourced from PubChem (CID 159862545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).