8,8-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-oxabicyclo[4.2.0]octan-7-amine

C13H22F3NO2 — CID 64863068

IUPAC8,8-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCC1(C)C(NCCOCC(F)(F)F)C2CCCOC21
InChIInChI=1S/C13H22F3NO2/c1-12(2)10(9-4-3-6-19-11(9)12)17-5-7-18-8-13(14,15)16/h9-11,17H,3-8H2,1-2H3
InChIKeyKAYZFGVACKIKNQ-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.36
Rot. Bonds5

About 8,8-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-oxabicyclo[4.2.0]octan-7-amine

8,8-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-oxabicyclo[4.2.0]octan-7-amine (PubChem CID 64863068) has the molecular formula C13H22F3NO2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 8,8-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-oxabicyclo[4.2.0]octan-7-amine.

Molecular Properties

Compound Name8,8-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-oxabicyclo[4.2.0]octan-7-amine
PubChem CID64863068
Molecular FormulaC13H22F3NO2
Molecular Weight281.32 g/mol
Exact Mass281.16
IUPAC Name8,8-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCC1(C)C(NCCOCC(F)(F)F)C2CCCOC21
InChIInChI=1S/C13H22F3NO2/c1-12(2)10(9-4-3-6-19-11(9)12)17-5-7-18-8-13(14,15)16/h9-11,17H,3-8H2,1-2H3
InChIKeyKAYZFGVACKIKNQ-UHFFFAOYSA-N
XLogP2.36
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 8,8-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-oxabicyclo[4.2.0]octan-7-amine?
The IUPAC name of 8,8-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-oxabicyclo[4.2.0]octan-7-amine (CID 64863068) is 8,8-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-oxabicyclo[4.2.0]octan-7-amine.
What is the SMILES notation for 8,8-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-oxabicyclo[4.2.0]octan-7-amine?
The canonical SMILES for 8,8-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-oxabicyclo[4.2.0]octan-7-amine is CC1(C)C(NCCOCC(F)(F)F)C2CCCOC21.
What is the InChIKey of 8,8-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-oxabicyclo[4.2.0]octan-7-amine?
The InChIKey is KAYZFGVACKIKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO2/c1-12(2)10(9-4-3-6-19-11(9)12)17-5-7-18-8-13(14,15)16/h9-11,17H,3-8H2,1-2H3.
What are the key properties of 8,8-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-oxabicyclo[4.2.0]octan-7-amine?
8,8-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-oxabicyclo[4.2.0]octan-7-amine has a molecular weight of 281.32 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-oxabicyclo[4.2.0]octan-7-amine is sourced from PubChem (CID 64863068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).