2-(chloromethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine

C10H17ClF3NO2S — CID 83058938

IUPAC2-(chloromethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine
SMILESO=S(=O)(CCCC(F)(F)F)N1CCCCC1CCl
InChIInChI=1S/C10H17ClF3NO2S/c11-8-9-4-1-2-6-15(9)18(16,17)7-3-5-10(12,13)14/h9H,1-8H2
InChIKeyQRYUHKPJHZJUAT-UHFFFAOYSA-N
MW307.77 g/mol
LogP2.75
Rot. Bonds5

About 2-(chloromethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine

2-(chloromethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine (PubChem CID 83058938) has the molecular formula C10H17ClF3NO2S and a molecular weight of 307.77 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine.

Molecular Properties

Compound Name2-(chloromethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine
PubChem CID83058938
Molecular FormulaC10H17ClF3NO2S
Molecular Weight307.77 g/mol
Exact Mass307.06
IUPAC Name2-(chloromethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine
SMILESO=S(=O)(CCCC(F)(F)F)N1CCCCC1CCl
InChIInChI=1S/C10H17ClF3NO2S/c11-8-9-4-1-2-6-15(9)18(16,17)7-3-5-10(12,13)14/h9H,1-8H2
InChIKeyQRYUHKPJHZJUAT-UHFFFAOYSA-N
XLogP2.75
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.77
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloroethyl)-N-cyclohexyl-1,1-difluoromethanesulfonamide
CID 63396346
2-(Chloromethyl)-1-(difluoromethylsulfonyl)piperidine
CID 63396913
2-(2-Chloroethyl)-1-(difluoromethylsulfonyl)piperidine
CID 63397257
1-(4-Chlorobutylsulfonyl)-3-(trifluoromethyl)piperidine
CID 65746127
1-(4-Chlorobutylsulfonyl)-4-(trifluoromethyl)piperidine
CID 65758171
3-(2-Chloroethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine
CID 83058112
2-(3-Chloropropyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine
CID 83058249
4-Chloro-1-(4,4,4-trifluorobutylsulfonyl)piperidine
CID 83058395
3-Chloro-8-(4,4,4-trifluorobutylsulfonyl)-8-azabicyclo[3.2.1]octane
CID 83058397
N-(2-chloroethyl)-N-cyclopentyl-4,4,4-trifluorobutane-1-sulfonamide
CID 83058664
N-(2-chloroethyl)-N-cyclohexyl-4,4,4-trifluorobutane-1-sulfonamide
CID 83058808
3-Chloro-1-(4,4,4-trifluorobutylsulfonyl)piperidine
CID 83059290

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine?
The IUPAC name of 2-(chloromethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine (CID 83058938) is 2-(chloromethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine.
What is the SMILES notation for 2-(chloromethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine?
The canonical SMILES for 2-(chloromethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine is O=S(=O)(CCCC(F)(F)F)N1CCCCC1CCl.
What is the InChIKey of 2-(chloromethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine?
The InChIKey is QRYUHKPJHZJUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClF3NO2S/c11-8-9-4-1-2-6-15(9)18(16,17)7-3-5-10(12,13)14/h9H,1-8H2.
What are the key properties of 2-(chloromethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine?
2-(chloromethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine has a molecular weight of 307.77 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine is sourced from PubChem (CID 83058938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).