N-ethyl-7-(1,1,1-trifluoropropan-2-yloxy)-1,4-dioxaspiro[4.5]decan-8-amine

C13H22F3NO3 — CID 66276733

IUPACN-ethyl-7-(1,1,1-trifluoropropan-2-yloxy)-1,4-dioxaspiro[4.5]decan-8-amine
SMILESCCNC1CCC2(CC1OC(C)C(F)(F)F)OCCO2
InChIInChI=1S/C13H22F3NO3/c1-3-17-10-4-5-12(18-6-7-19-12)8-11(10)20-9(2)13(14,15)16/h9-11,17H,3-8H2,1-2H3
InChIKeyOOMFJHPFDTUMPG-UHFFFAOYSA-N
MW297.32 g/mol
LogP2.23
Rot. Bonds4

About N-ethyl-7-(1,1,1-trifluoropropan-2-yloxy)-1,4-dioxaspiro[4.5]decan-8-amine

N-ethyl-7-(1,1,1-trifluoropropan-2-yloxy)-1,4-dioxaspiro[4.5]decan-8-amine (PubChem CID 66276733) has the molecular formula C13H22F3NO3 and a molecular weight of 297.32 g/mol. Its IUPAC name is N-ethyl-7-(1,1,1-trifluoropropan-2-yloxy)-1,4-dioxaspiro[4.5]decan-8-amine.

Molecular Properties

Compound NameN-ethyl-7-(1,1,1-trifluoropropan-2-yloxy)-1,4-dioxaspiro[4.5]decan-8-amine
PubChem CID66276733
Molecular FormulaC13H22F3NO3
Molecular Weight297.32 g/mol
Exact Mass297.16
IUPAC NameN-ethyl-7-(1,1,1-trifluoropropan-2-yloxy)-1,4-dioxaspiro[4.5]decan-8-amine
SMILESCCNC1CCC2(CC1OC(C)C(F)(F)F)OCCO2
InChIInChI=1S/C13H22F3NO3/c1-3-17-10-4-5-12(18-6-7-19-12)8-11(10)20-9(2)13(14,15)16/h9-11,17H,3-8H2,1-2H3
InChIKeyOOMFJHPFDTUMPG-UHFFFAOYSA-N
XLogP2.23
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-ethyl-7-(1,1,1-trifluoropropan-2-yloxy)-1,4-dioxaspiro[4.5]decan-8-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-ethyl-7-(1,1,1-trifluoropropan-2-yloxy)-1,4-dioxaspiro[4.5]decan-8-amine?
The IUPAC name of N-ethyl-7-(1,1,1-trifluoropropan-2-yloxy)-1,4-dioxaspiro[4.5]decan-8-amine (CID 66276733) is N-ethyl-7-(1,1,1-trifluoropropan-2-yloxy)-1,4-dioxaspiro[4.5]decan-8-amine.
What is the SMILES notation for N-ethyl-7-(1,1,1-trifluoropropan-2-yloxy)-1,4-dioxaspiro[4.5]decan-8-amine?
The canonical SMILES for N-ethyl-7-(1,1,1-trifluoropropan-2-yloxy)-1,4-dioxaspiro[4.5]decan-8-amine is CCNC1CCC2(CC1OC(C)C(F)(F)F)OCCO2.
What is the InChIKey of N-ethyl-7-(1,1,1-trifluoropropan-2-yloxy)-1,4-dioxaspiro[4.5]decan-8-amine?
The InChIKey is OOMFJHPFDTUMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO3/c1-3-17-10-4-5-12(18-6-7-19-12)8-11(10)20-9(2)13(14,15)16/h9-11,17H,3-8H2,1-2H3.
What are the key properties of N-ethyl-7-(1,1,1-trifluoropropan-2-yloxy)-1,4-dioxaspiro[4.5]decan-8-amine?
N-ethyl-7-(1,1,1-trifluoropropan-2-yloxy)-1,4-dioxaspiro[4.5]decan-8-amine has a molecular weight of 297.32 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-7-(1,1,1-trifluoropropan-2-yloxy)-1,4-dioxaspiro[4.5]decan-8-amine is sourced from PubChem (CID 66276733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).