2-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]azepane

C12H21ClF3NO — CID 116638525

IUPAC2-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]azepane
SMILESFC(F)(F)COCCCN1CCCCCC1CCl
InChIInChI=1S/C12H21ClF3NO/c13-9-11-5-2-1-3-6-17(11)7-4-8-18-10-12(14,15)16/h11H,1-10H2
InChIKeyGUJPHHNGIYXQQG-UHFFFAOYSA-N
MW287.75 g/mol
LogP3.44
Rot. Bonds6

About 2-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]azepane

2-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]azepane (PubChem CID 116638525) has the molecular formula C12H21ClF3NO and a molecular weight of 287.75 g/mol. Its IUPAC name is 2-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]azepane.

Molecular Properties

Compound Name2-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]azepane
PubChem CID116638525
Molecular FormulaC12H21ClF3NO
Molecular Weight287.75 g/mol
Exact Mass287.13
IUPAC Name2-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]azepane
SMILESFC(F)(F)COCCCN1CCCCCC1CCl
InChIInChI=1S/C12H21ClF3NO/c13-9-11-5-2-1-3-6-17(11)7-4-8-18-10-12(14,15)16/h11H,1-10H2
InChIKeyGUJPHHNGIYXQQG-UHFFFAOYSA-N
XLogP3.44
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 53.44
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-[3-(2,2,2-trifluoroethoxy)propyl]azepane?
The IUPAC name of 2-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]azepane (CID 116638525) is 2-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]azepane.
What is the SMILES notation for 2-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]azepane?
The canonical SMILES for 2-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]azepane is FC(F)(F)COCCCN1CCCCCC1CCl.
What is the InChIKey of 2-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]azepane?
The InChIKey is GUJPHHNGIYXQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClF3NO/c13-9-11-5-2-1-3-6-17(11)7-4-8-18-10-12(14,15)16/h11H,1-10H2.
What are the key properties of 2-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]azepane?
2-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]azepane has a molecular weight of 287.75 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]azepane is sourced from PubChem (CID 116638525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).