N-[3-(2,2,2-trifluoroethoxy)propyl]-7-oxabicyclo[2.2.1]heptan-2-amine

C11H18F3NO2 — CID 80719353

IUPACN-[3-(2,2,2-trifluoroethoxy)propyl]-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESFC(F)(F)COCCCNC1CC2CCC1O2
InChIInChI=1S/C11H18F3NO2/c12-11(13,14)7-16-5-1-4-15-9-6-8-2-3-10(9)17-8/h8-10,15H,1-7H2
InChIKeyMYQNLOZBQPVEHF-UHFFFAOYSA-N
MW253.26 g/mol
LogP1.86
Rot. Bonds6

About N-[3-(2,2,2-trifluoroethoxy)propyl]-7-oxabicyclo[2.2.1]heptan-2-amine

N-[3-(2,2,2-trifluoroethoxy)propyl]-7-oxabicyclo[2.2.1]heptan-2-amine (PubChem CID 80719353) has the molecular formula C11H18F3NO2 and a molecular weight of 253.26 g/mol. Its IUPAC name is N-[3-(2,2,2-trifluoroethoxy)propyl]-7-oxabicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound NameN-[3-(2,2,2-trifluoroethoxy)propyl]-7-oxabicyclo[2.2.1]heptan-2-amine
PubChem CID80719353
Molecular FormulaC11H18F3NO2
Molecular Weight253.26 g/mol
Exact Mass253.13
IUPAC NameN-[3-(2,2,2-trifluoroethoxy)propyl]-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESFC(F)(F)COCCCNC1CC2CCC1O2
InChIInChI=1S/C11H18F3NO2/c12-11(13,14)7-16-5-1-4-15-9-6-8-2-3-10(9)17-8/h8-10,15H,1-7H2
InChIKeyMYQNLOZBQPVEHF-UHFFFAOYSA-N
XLogP1.86
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 51.86
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 N-[3-(2,2,2-trifluoroethoxy)propyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The IUPAC name of N-[3-(2,2,2-trifluoroethoxy)propyl]-7-oxabicyclo[2.2.1]heptan-2-amine (CID 80719353) is N-[3-(2,2,2-trifluoroethoxy)propyl]-7-oxabicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for N-[3-(2,2,2-trifluoroethoxy)propyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for N-[3-(2,2,2-trifluoroethoxy)propyl]-7-oxabicyclo[2.2.1]heptan-2-amine is FC(F)(F)COCCCNC1CC2CCC1O2.
What is the InChIKey of N-[3-(2,2,2-trifluoroethoxy)propyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The InChIKey is MYQNLOZBQPVEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO2/c12-11(13,14)7-16-5-1-4-15-9-6-8-2-3-10(9)17-8/h8-10,15H,1-7H2.
What are the key properties of N-[3-(2,2,2-trifluoroethoxy)propyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
N-[3-(2,2,2-trifluoroethoxy)propyl]-7-oxabicyclo[2.2.1]heptan-2-amine has a molecular weight of 253.26 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,2,2-trifluoroethoxy)propyl]-7-oxabicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 80719353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).