N-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-dioxaspiro[4.5]decan-8-amine

C14H24F3NO3 — CID 79118806

IUPACN-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-dioxaspiro[4.5]decan-8-amine
SMILESCN(CCCOCC(F)(F)F)C1CCC2(CC1)OCCO2
InChIInChI=1S/C14H24F3NO3/c1-18(7-2-8-19-11-14(15,16)17)12-3-5-13(6-4-12)20-9-10-21-13/h12H,2-11H2,1H3
InChIKeySHSWLZHGIJXSAX-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.57
Rot. Bonds6

About N-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-dioxaspiro[4.5]decan-8-amine

N-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-dioxaspiro[4.5]decan-8-amine (PubChem CID 79118806) has the molecular formula C14H24F3NO3 and a molecular weight of 311.34 g/mol. Its IUPAC name is N-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-dioxaspiro[4.5]decan-8-amine.

Molecular Properties

Compound NameN-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-dioxaspiro[4.5]decan-8-amine
PubChem CID79118806
Molecular FormulaC14H24F3NO3
Molecular Weight311.34 g/mol
Exact Mass311.17
IUPAC NameN-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-dioxaspiro[4.5]decan-8-amine
SMILESCN(CCCOCC(F)(F)F)C1CCC2(CC1)OCCO2
InChIInChI=1S/C14H24F3NO3/c1-18(7-2-8-19-11-14(15,16)17)12-3-5-13(6-4-12)20-9-10-21-13/h12H,2-11H2,1H3
InChIKeySHSWLZHGIJXSAX-UHFFFAOYSA-N
XLogP2.57
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-dioxaspiro[4.5]decan-8-amine?
The IUPAC name of N-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-dioxaspiro[4.5]decan-8-amine (CID 79118806) is N-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-dioxaspiro[4.5]decan-8-amine.
What is the SMILES notation for N-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-dioxaspiro[4.5]decan-8-amine?
The canonical SMILES for N-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-dioxaspiro[4.5]decan-8-amine is CN(CCCOCC(F)(F)F)C1CCC2(CC1)OCCO2.
What is the InChIKey of N-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-dioxaspiro[4.5]decan-8-amine?
The InChIKey is SHSWLZHGIJXSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3NO3/c1-18(7-2-8-19-11-14(15,16)17)12-3-5-13(6-4-12)20-9-10-21-13/h12H,2-11H2,1H3.
What are the key properties of N-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-dioxaspiro[4.5]decan-8-amine?
N-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-dioxaspiro[4.5]decan-8-amine has a molecular weight of 311.34 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-dioxaspiro[4.5]decan-8-amine is sourced from PubChem (CID 79118806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).