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

C11H19ClF3NO2S — CID 116639802

IUPAC2-(chloromethyl)-1-(4,4,4-trifluorobutylsulfonyl)azepane
SMILESO=S(=O)(CCCC(F)(F)F)N1CCCCCC1CCl
InChIInChI=1S/C11H19ClF3NO2S/c12-9-10-5-2-1-3-7-16(10)19(17,18)8-4-6-11(13,14)15/h10H,1-9H2
InChIKeyHYPYCGXYORSFFR-UHFFFAOYSA-N
MW321.79 g/mol
LogP3.14
Rot. Bonds5

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

2-(chloromethyl)-1-(4,4,4-trifluorobutylsulfonyl)azepane (PubChem CID 116639802) has the molecular formula C11H19ClF3NO2S and a molecular weight of 321.79 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(4,4,4-trifluorobutylsulfonyl)azepane.

Molecular Properties

Compound Name2-(chloromethyl)-1-(4,4,4-trifluorobutylsulfonyl)azepane
PubChem CID116639802
Molecular FormulaC11H19ClF3NO2S
Molecular Weight321.79 g/mol
Exact Mass321.08
IUPAC Name2-(chloromethyl)-1-(4,4,4-trifluorobutylsulfonyl)azepane
SMILESO=S(=O)(CCCC(F)(F)F)N1CCCCCC1CCl
InChIInChI=1S/C11H19ClF3NO2S/c12-9-10-5-2-1-3-7-16(10)19(17,18)8-4-6-11(13,14)15/h10H,1-9H2
InChIKeyHYPYCGXYORSFFR-UHFFFAOYSA-N
XLogP3.14
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 53.14
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)-1-(4,4,4-trifluorobutylsulfonyl)azepane?
The IUPAC name of 2-(chloromethyl)-1-(4,4,4-trifluorobutylsulfonyl)azepane (CID 116639802) is 2-(chloromethyl)-1-(4,4,4-trifluorobutylsulfonyl)azepane.
What is the SMILES notation for 2-(chloromethyl)-1-(4,4,4-trifluorobutylsulfonyl)azepane?
The canonical SMILES for 2-(chloromethyl)-1-(4,4,4-trifluorobutylsulfonyl)azepane is O=S(=O)(CCCC(F)(F)F)N1CCCCCC1CCl.
What is the InChIKey of 2-(chloromethyl)-1-(4,4,4-trifluorobutylsulfonyl)azepane?
The InChIKey is HYPYCGXYORSFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClF3NO2S/c12-9-10-5-2-1-3-7-16(10)19(17,18)8-4-6-11(13,14)15/h10H,1-9H2.
What are the key properties of 2-(chloromethyl)-1-(4,4,4-trifluorobutylsulfonyl)azepane?
2-(chloromethyl)-1-(4,4,4-trifluorobutylsulfonyl)azepane has a molecular weight of 321.79 g/mol, XLogP of 3.14, 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)azepane is sourced from PubChem (CID 116639802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).