3-chloro-1-(4,4,4-trifluorobutylsulfonyl)piperidine

C9H15ClF3NO2S — CID 83059290

IUPAC3-chloro-1-(4,4,4-trifluorobutylsulfonyl)piperidine
SMILESO=S(=O)(CCCC(F)(F)F)N1CCCC(Cl)C1
InChIInChI=1S/C9H15ClF3NO2S/c10-8-3-1-5-14(7-8)17(15,16)6-2-4-9(11,12)13/h8H,1-7H2
InChIKeyZPFSTPRCVCHKLD-UHFFFAOYSA-N
MW293.74 g/mol
LogP2.36
Rot. Bonds4

About 3-chloro-1-(4,4,4-trifluorobutylsulfonyl)piperidine

3-chloro-1-(4,4,4-trifluorobutylsulfonyl)piperidine (PubChem CID 83059290) has the molecular formula C9H15ClF3NO2S and a molecular weight of 293.74 g/mol. Its IUPAC name is 3-chloro-1-(4,4,4-trifluorobutylsulfonyl)piperidine.

Molecular Properties

Compound Name3-chloro-1-(4,4,4-trifluorobutylsulfonyl)piperidine
PubChem CID83059290
Molecular FormulaC9H15ClF3NO2S
Molecular Weight293.74 g/mol
Exact Mass293.05
IUPAC Name3-chloro-1-(4,4,4-trifluorobutylsulfonyl)piperidine
SMILESO=S(=O)(CCCC(F)(F)F)N1CCCC(Cl)C1
InChIInChI=1S/C9H15ClF3NO2S/c10-8-3-1-5-14(7-8)17(15,16)6-2-4-9(11,12)13/h8H,1-7H2
InChIKeyZPFSTPRCVCHKLD-UHFFFAOYSA-N
XLogP2.36
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.74
LogP ≤ 52.36
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

1-(3-Chloropropylsulfonyl)-3-(trifluoromethyl)piperidine
CID 54936376
4-Chloro-1-(difluoromethylsulfonyl)piperidine
CID 63396711
2-(Chloromethyl)-1-(difluoromethylsulfonyl)piperidine
CID 63396913
3-Chloro-1-(difluoromethylsulfonyl)piperidine
CID 63397426
1-(3-Chloropropylsulfonyl)-4-(trifluoromethyl)piperidine
CID 65532997
1-(2-Chloroethylsulfonyl)-3-(trifluoromethyl)piperidine
CID 65744593
1-(1-Chloropropan-2-ylsulfonyl)-3-(trifluoromethyl)piperidine
CID 65745938
1-(4-Chlorobutylsulfonyl)-3-(trifluoromethyl)piperidine
CID 65746127
1-(1-Chloropropan-2-ylsulfonyl)-4-(trifluoromethyl)piperidine
CID 65757978
1-(4-Chlorobutylsulfonyl)-4-(trifluoromethyl)piperidine
CID 65758171
1-(2-Chloroethylsulfonyl)-4-(trifluoromethyl)piperidine
CID 65759320
1-(3-Chloro-2-methylpropyl)sulfonyl-3-(trifluoromethyl)piperidine
CID 79585203

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(4,4,4-trifluorobutylsulfonyl)piperidine?
The IUPAC name of 3-chloro-1-(4,4,4-trifluorobutylsulfonyl)piperidine (CID 83059290) is 3-chloro-1-(4,4,4-trifluorobutylsulfonyl)piperidine.
What is the SMILES notation for 3-chloro-1-(4,4,4-trifluorobutylsulfonyl)piperidine?
The canonical SMILES for 3-chloro-1-(4,4,4-trifluorobutylsulfonyl)piperidine is O=S(=O)(CCCC(F)(F)F)N1CCCC(Cl)C1.
What is the InChIKey of 3-chloro-1-(4,4,4-trifluorobutylsulfonyl)piperidine?
The InChIKey is ZPFSTPRCVCHKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClF3NO2S/c10-8-3-1-5-14(7-8)17(15,16)6-2-4-9(11,12)13/h8H,1-7H2.
What are the key properties of 3-chloro-1-(4,4,4-trifluorobutylsulfonyl)piperidine?
3-chloro-1-(4,4,4-trifluorobutylsulfonyl)piperidine has a molecular weight of 293.74 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(4,4,4-trifluorobutylsulfonyl)piperidine is sourced from PubChem (CID 83059290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).