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

C11H20F3NO — CID 104680631

IUPAC3-[3-(2,2,2-trifluoroethoxy)propyl]azepane
SMILESFC(F)(F)COCCCC1CCCCNC1
InChIInChI=1S/C11H20F3NO/c12-11(13,14)9-16-7-3-5-10-4-1-2-6-15-8-10/h10,15H,1-9H2
InChIKeyCSSCTRMWCMWPPF-UHFFFAOYSA-N
MW239.28 g/mol
LogP2.74
Rot. Bonds5

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

3-[3-(2,2,2-trifluoroethoxy)propyl]azepane (PubChem CID 104680631) has the molecular formula C11H20F3NO and a molecular weight of 239.28 g/mol. Its IUPAC name is 3-[3-(2,2,2-trifluoroethoxy)propyl]azepane.

Molecular Properties

Compound Name3-[3-(2,2,2-trifluoroethoxy)propyl]azepane
PubChem CID104680631
Molecular FormulaC11H20F3NO
Molecular Weight239.28 g/mol
Exact Mass239.15
IUPAC Name3-[3-(2,2,2-trifluoroethoxy)propyl]azepane
SMILESFC(F)(F)COCCCC1CCCCNC1
InChIInChI=1S/C11H20F3NO/c12-11(13,14)9-16-7-3-5-10-4-1-2-6-15-8-10/h10,15H,1-9H2
InChIKeyCSSCTRMWCMWPPF-UHFFFAOYSA-N
XLogP2.74
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2,2-trifluoroethoxy)propyl]azepane?
The IUPAC name of 3-[3-(2,2,2-trifluoroethoxy)propyl]azepane (CID 104680631) is 3-[3-(2,2,2-trifluoroethoxy)propyl]azepane.
What is the SMILES notation for 3-[3-(2,2,2-trifluoroethoxy)propyl]azepane?
The canonical SMILES for 3-[3-(2,2,2-trifluoroethoxy)propyl]azepane is FC(F)(F)COCCCC1CCCCNC1.
What is the InChIKey of 3-[3-(2,2,2-trifluoroethoxy)propyl]azepane?
The InChIKey is CSSCTRMWCMWPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3NO/c12-11(13,14)9-16-7-3-5-10-4-1-2-6-15-8-10/h10,15H,1-9H2.
What are the key properties of 3-[3-(2,2,2-trifluoroethoxy)propyl]azepane?
3-[3-(2,2,2-trifluoroethoxy)propyl]azepane has a molecular weight of 239.28 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2,2-trifluoroethoxy)propyl]azepane is sourced from PubChem (CID 104680631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).