2-(chloromethyl)-3-methyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine

C10H17ClF3NO2S — CID 102788545

IUPAC2-(chloromethyl)-3-methyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine
SMILESCC1CCN(S(=O)(=O)CCCC(F)(F)F)C1CCl
InChIInChI=1S/C10H17ClF3NO2S/c1-8-3-5-15(9(8)7-11)18(16,17)6-2-4-10(12,13)14/h8-9H,2-7H2,1H3
InChIKeyIPQDPXKCGSTKPP-UHFFFAOYSA-N
MW307.77 g/mol
LogP2.61
Rot. Bonds5

About 2-(chloromethyl)-3-methyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine

2-(chloromethyl)-3-methyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine (PubChem CID 102788545) has the molecular formula C10H17ClF3NO2S and a molecular weight of 307.77 g/mol. Its IUPAC name is 2-(chloromethyl)-3-methyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine.

Molecular Properties

Compound Name2-(chloromethyl)-3-methyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine
PubChem CID102788545
Molecular FormulaC10H17ClF3NO2S
Molecular Weight307.77 g/mol
Exact Mass307.06
IUPAC Name2-(chloromethyl)-3-methyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine
SMILESCC1CCN(S(=O)(=O)CCCC(F)(F)F)C1CCl
InChIInChI=1S/C10H17ClF3NO2S/c1-8-3-5-15(9(8)7-11)18(16,17)6-2-4-10(12,13)14/h8-9H,2-7H2,1H3
InChIKeyIPQDPXKCGSTKPP-UHFFFAOYSA-N
XLogP2.61
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 ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3-methyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine?
The IUPAC name of 2-(chloromethyl)-3-methyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine (CID 102788545) is 2-(chloromethyl)-3-methyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine.
What is the SMILES notation for 2-(chloromethyl)-3-methyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine?
The canonical SMILES for 2-(chloromethyl)-3-methyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine is CC1CCN(S(=O)(=O)CCCC(F)(F)F)C1CCl.
What is the InChIKey of 2-(chloromethyl)-3-methyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine?
The InChIKey is IPQDPXKCGSTKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClF3NO2S/c1-8-3-5-15(9(8)7-11)18(16,17)6-2-4-10(12,13)14/h8-9H,2-7H2,1H3.
What are the key properties of 2-(chloromethyl)-3-methyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine?
2-(chloromethyl)-3-methyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine has a molecular weight of 307.77 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3-methyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine is sourced from PubChem (CID 102788545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).