4,4-diethyl-1-(3,3,3-trifluoropropylsulfonyl)piperidine

C12H22F3NO2S — CID 134225287

IUPAC4,4-diethyl-1-(3,3,3-trifluoropropylsulfonyl)piperidine
SMILESCCC1(CC)CCN(S(=O)(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C12H22F3NO2S/c1-3-11(4-2)5-8-16(9-6-11)19(17,18)10-7-12(13,14)15/h3-10H2,1-2H3
InChIKeyPFRUJDDYXBTDHT-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.17
Rot. Bonds5

About 4,4-diethyl-1-(3,3,3-trifluoropropylsulfonyl)piperidine

4,4-diethyl-1-(3,3,3-trifluoropropylsulfonyl)piperidine (PubChem CID 134225287) has the molecular formula C12H22F3NO2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 4,4-diethyl-1-(3,3,3-trifluoropropylsulfonyl)piperidine.

Molecular Properties

Compound Name4,4-diethyl-1-(3,3,3-trifluoropropylsulfonyl)piperidine
PubChem CID134225287
Molecular FormulaC12H22F3NO2S
Molecular Weight301.37 g/mol
Exact Mass301.13
IUPAC Name4,4-diethyl-1-(3,3,3-trifluoropropylsulfonyl)piperidine
SMILESCCC1(CC)CCN(S(=O)(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C12H22F3NO2S/c1-3-11(4-2)5-8-16(9-6-11)19(17,18)10-7-12(13,14)15/h3-10H2,1-2H3
InChIKeyPFRUJDDYXBTDHT-UHFFFAOYSA-N
XLogP3.17
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-diethyl-1-(3,3,3-trifluoropropylsulfonyl)piperidine?
The IUPAC name of 4,4-diethyl-1-(3,3,3-trifluoropropylsulfonyl)piperidine (CID 134225287) is 4,4-diethyl-1-(3,3,3-trifluoropropylsulfonyl)piperidine.
What is the SMILES notation for 4,4-diethyl-1-(3,3,3-trifluoropropylsulfonyl)piperidine?
The canonical SMILES for 4,4-diethyl-1-(3,3,3-trifluoropropylsulfonyl)piperidine is CCC1(CC)CCN(S(=O)(=O)CCC(F)(F)F)CC1.
What is the InChIKey of 4,4-diethyl-1-(3,3,3-trifluoropropylsulfonyl)piperidine?
The InChIKey is PFRUJDDYXBTDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO2S/c1-3-11(4-2)5-8-16(9-6-11)19(17,18)10-7-12(13,14)15/h3-10H2,1-2H3.
What are the key properties of 4,4-diethyl-1-(3,3,3-trifluoropropylsulfonyl)piperidine?
4,4-diethyl-1-(3,3,3-trifluoropropylsulfonyl)piperidine has a molecular weight of 301.37 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diethyl-1-(3,3,3-trifluoropropylsulfonyl)piperidine is sourced from PubChem (CID 134225287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).