1-methyl-4-(trifluoromethylsulfonyl)piperidine

C7H12F3NO2S — CID 76646789

IUPAC1-methyl-4-(trifluoromethylsulfonyl)piperidine
SMILESCN1CCC(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C7H12F3NO2S/c1-11-4-2-6(3-5-11)14(12,13)7(8,9)10/h6H,2-5H2,1H3
InChIKeyVZEBNJSRAHHORD-UHFFFAOYSA-N
MW231.24 g/mol
LogP1.02
Rot. Bonds1

About 1-methyl-4-(trifluoromethylsulfonyl)piperidine

1-methyl-4-(trifluoromethylsulfonyl)piperidine (PubChem CID 76646789) has the molecular formula C7H12F3NO2S and a molecular weight of 231.24 g/mol. Its IUPAC name is 1-methyl-4-(trifluoromethylsulfonyl)piperidine.

Molecular Properties

Compound Name1-methyl-4-(trifluoromethylsulfonyl)piperidine
PubChem CID76646789
Molecular FormulaC7H12F3NO2S
Molecular Weight231.24 g/mol
Exact Mass231.05
IUPAC Name1-methyl-4-(trifluoromethylsulfonyl)piperidine
SMILESCN1CCC(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C7H12F3NO2S/c1-11-4-2-6(3-5-11)14(12,13)7(8,9)10/h6H,2-5H2,1H3
InChIKeyVZEBNJSRAHHORD-UHFFFAOYSA-N
XLogP1.02
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.24
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(trifluoromethylsulfonyl)piperidine?
The IUPAC name of 1-methyl-4-(trifluoromethylsulfonyl)piperidine (CID 76646789) is 1-methyl-4-(trifluoromethylsulfonyl)piperidine.
What is the SMILES notation for 1-methyl-4-(trifluoromethylsulfonyl)piperidine?
The canonical SMILES for 1-methyl-4-(trifluoromethylsulfonyl)piperidine is CN1CCC(S(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 1-methyl-4-(trifluoromethylsulfonyl)piperidine?
The InChIKey is VZEBNJSRAHHORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO2S/c1-11-4-2-6(3-5-11)14(12,13)7(8,9)10/h6H,2-5H2,1H3.
What are the key properties of 1-methyl-4-(trifluoromethylsulfonyl)piperidine?
1-methyl-4-(trifluoromethylsulfonyl)piperidine has a molecular weight of 231.24 g/mol, XLogP of 1.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(trifluoromethylsulfonyl)piperidine is sourced from PubChem (CID 76646789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).