2-(chloromethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]azepane

C11H19ClF3NO — CID 116638676

IUPAC2-(chloromethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]azepane
SMILESFC(F)(F)COCCN1CCCCCC1CCl
InChIInChI=1S/C11H19ClF3NO/c12-8-10-4-2-1-3-5-16(10)6-7-17-9-11(13,14)15/h10H,1-9H2
InChIKeyUPQJHLKJYNQMAH-UHFFFAOYSA-N
MW273.73 g/mol
LogP3.05
Rot. Bonds5

About 2-(chloromethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]azepane

2-(chloromethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]azepane (PubChem CID 116638676) has the molecular formula C11H19ClF3NO and a molecular weight of 273.73 g/mol. Its IUPAC name is 2-(chloromethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]azepane.

Molecular Properties

Compound Name2-(chloromethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]azepane
PubChem CID116638676
Molecular FormulaC11H19ClF3NO
Molecular Weight273.73 g/mol
Exact Mass273.11
IUPAC Name2-(chloromethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]azepane
SMILESFC(F)(F)COCCN1CCCCCC1CCl
InChIInChI=1S/C11H19ClF3NO/c12-8-10-4-2-1-3-5-16(10)6-7-17-9-11(13,14)15/h10H,1-9H2
InChIKeyUPQJHLKJYNQMAH-UHFFFAOYSA-N
XLogP3.05
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.73
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]azepane?
The IUPAC name of 2-(chloromethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]azepane (CID 116638676) is 2-(chloromethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]azepane.
What is the SMILES notation for 2-(chloromethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]azepane?
The canonical SMILES for 2-(chloromethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]azepane is FC(F)(F)COCCN1CCCCCC1CCl.
What is the InChIKey of 2-(chloromethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]azepane?
The InChIKey is UPQJHLKJYNQMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClF3NO/c12-8-10-4-2-1-3-5-16(10)6-7-17-9-11(13,14)15/h10H,1-9H2.
What are the key properties of 2-(chloromethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]azepane?
2-(chloromethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]azepane has a molecular weight of 273.73 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]azepane is sourced from PubChem (CID 116638676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).