2-(chloromethyl)-1-[2-(trifluoromethoxy)ethyl]azepane

C10H17ClF3NO — CID 116638682

IUPAC2-(chloromethyl)-1-[2-(trifluoromethoxy)ethyl]azepane
SMILESFC(F)(F)OCCN1CCCCCC1CCl
InChIInChI=1S/C10H17ClF3NO/c11-8-9-4-2-1-3-5-15(9)6-7-16-10(12,13)14/h9H,1-8H2
InChIKeyLKAIFJJDTHXKJK-UHFFFAOYSA-N
MW259.70 g/mol
LogP3.01
Rot. Bonds4

About 2-(chloromethyl)-1-[2-(trifluoromethoxy)ethyl]azepane

2-(chloromethyl)-1-[2-(trifluoromethoxy)ethyl]azepane (PubChem CID 116638682) has the molecular formula C10H17ClF3NO and a molecular weight of 259.70 g/mol. Its IUPAC name is 2-(chloromethyl)-1-[2-(trifluoromethoxy)ethyl]azepane.

Molecular Properties

Compound Name2-(chloromethyl)-1-[2-(trifluoromethoxy)ethyl]azepane
PubChem CID116638682
Molecular FormulaC10H17ClF3NO
Molecular Weight259.70 g/mol
Exact Mass259.10
IUPAC Name2-(chloromethyl)-1-[2-(trifluoromethoxy)ethyl]azepane
SMILESFC(F)(F)OCCN1CCCCCC1CCl
InChIInChI=1S/C10H17ClF3NO/c11-8-9-4-2-1-3-5-15(9)6-7-16-10(12,13)14/h9H,1-8H2
InChIKeyLKAIFJJDTHXKJK-UHFFFAOYSA-N
XLogP3.01
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.70
LogP ≤ 53.01
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-[2-(trifluoromethoxy)ethyl]azepane?
The IUPAC name of 2-(chloromethyl)-1-[2-(trifluoromethoxy)ethyl]azepane (CID 116638682) is 2-(chloromethyl)-1-[2-(trifluoromethoxy)ethyl]azepane.
What is the SMILES notation for 2-(chloromethyl)-1-[2-(trifluoromethoxy)ethyl]azepane?
The canonical SMILES for 2-(chloromethyl)-1-[2-(trifluoromethoxy)ethyl]azepane is FC(F)(F)OCCN1CCCCCC1CCl.
What is the InChIKey of 2-(chloromethyl)-1-[2-(trifluoromethoxy)ethyl]azepane?
The InChIKey is LKAIFJJDTHXKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClF3NO/c11-8-9-4-2-1-3-5-15(9)6-7-16-10(12,13)14/h9H,1-8H2.
What are the key properties of 2-(chloromethyl)-1-[2-(trifluoromethoxy)ethyl]azepane?
2-(chloromethyl)-1-[2-(trifluoromethoxy)ethyl]azepane has a molecular weight of 259.70 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-[2-(trifluoromethoxy)ethyl]azepane is sourced from PubChem (CID 116638682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).