4-amino-N-[3-(trifluoromethoxy)cyclobutyl]-2-oxabicyclo[2.2.2]octane-1-carboxamide

C13H19F3N2O3 — CID 155254654

IUPAC4-amino-N-[3-(trifluoromethoxy)cyclobutyl]-2-oxabicyclo[2.2.2]octane-1-carboxamide
SMILESNC12CCC(C(=O)NC3CC(OC(F)(F)F)C3)(CC1)OC2
InChIInChI=1S/C13H19F3N2O3/c14-13(15,16)21-9-5-8(6-9)18-10(19)12-3-1-11(17,2-4-12)7-20-12/h8-9H,1-7,17H2,(H,18,19)
InChIKeyYEMIRMJJXVFNFF-UHFFFAOYSA-N
MW308.30 g/mol
LogP1.21
Rot. Bonds3

About 4-amino-N-[3-(trifluoromethoxy)cyclobutyl]-2-oxabicyclo[2.2.2]octane-1-carboxamide

4-amino-N-[3-(trifluoromethoxy)cyclobutyl]-2-oxabicyclo[2.2.2]octane-1-carboxamide (PubChem CID 155254654) has the molecular formula C13H19F3N2O3 and a molecular weight of 308.30 g/mol. Its IUPAC name is 4-amino-N-[3-(trifluoromethoxy)cyclobutyl]-2-oxabicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

Compound Name4-amino-N-[3-(trifluoromethoxy)cyclobutyl]-2-oxabicyclo[2.2.2]octane-1-carboxamide
PubChem CID155254654
Molecular FormulaC13H19F3N2O3
Molecular Weight308.30 g/mol
Exact Mass308.13
IUPAC Name4-amino-N-[3-(trifluoromethoxy)cyclobutyl]-2-oxabicyclo[2.2.2]octane-1-carboxamide
SMILESNC12CCC(C(=O)NC3CC(OC(F)(F)F)C3)(CC1)OC2
InChIInChI=1S/C13H19F3N2O3/c14-13(15,16)21-9-5-8(6-9)18-10(19)12-3-1-11(17,2-4-12)7-20-12/h8-9H,1-7,17H2,(H,18,19)
InChIKeyYEMIRMJJXVFNFF-UHFFFAOYSA-N
XLogP1.21
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-(trifluoromethoxy)cyclobutyl]-2-oxabicyclo[2.2.2]octane-1-carboxamide?
The IUPAC name of 4-amino-N-[3-(trifluoromethoxy)cyclobutyl]-2-oxabicyclo[2.2.2]octane-1-carboxamide (CID 155254654) is 4-amino-N-[3-(trifluoromethoxy)cyclobutyl]-2-oxabicyclo[2.2.2]octane-1-carboxamide.
What is the SMILES notation for 4-amino-N-[3-(trifluoromethoxy)cyclobutyl]-2-oxabicyclo[2.2.2]octane-1-carboxamide?
The canonical SMILES for 4-amino-N-[3-(trifluoromethoxy)cyclobutyl]-2-oxabicyclo[2.2.2]octane-1-carboxamide is NC12CCC(C(=O)NC3CC(OC(F)(F)F)C3)(CC1)OC2.
What is the InChIKey of 4-amino-N-[3-(trifluoromethoxy)cyclobutyl]-2-oxabicyclo[2.2.2]octane-1-carboxamide?
The InChIKey is YEMIRMJJXVFNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O3/c14-13(15,16)21-9-5-8(6-9)18-10(19)12-3-1-11(17,2-4-12)7-20-12/h8-9H,1-7,17H2,(H,18,19).
What are the key properties of 4-amino-N-[3-(trifluoromethoxy)cyclobutyl]-2-oxabicyclo[2.2.2]octane-1-carboxamide?
4-amino-N-[3-(trifluoromethoxy)cyclobutyl]-2-oxabicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 308.30 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-(trifluoromethoxy)cyclobutyl]-2-oxabicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 155254654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).