N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine

C13H22F3NO3 — CID 79903274

IUPACN-[2-(2,2,2-trifluoroethoxy)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESFC(F)(F)COCCNC1CCOC2(CCOCC2)C1
InChIInChI=1S/C13H22F3NO3/c14-13(15,16)10-19-8-4-17-11-1-5-20-12(9-11)2-6-18-7-3-12/h11,17H,1-10H2
InChIKeyJYQGSGMRZMOPLK-UHFFFAOYSA-N
MW297.32 g/mol
LogP1.88
Rot. Bonds5

About N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine

N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine (PubChem CID 79903274) has the molecular formula C13H22F3NO3 and a molecular weight of 297.32 g/mol. Its IUPAC name is N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine.

Molecular Properties

Compound NameN-[2-(2,2,2-trifluoroethoxy)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
PubChem CID79903274
Molecular FormulaC13H22F3NO3
Molecular Weight297.32 g/mol
Exact Mass297.16
IUPAC NameN-[2-(2,2,2-trifluoroethoxy)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESFC(F)(F)COCCNC1CCOC2(CCOCC2)C1
InChIInChI=1S/C13H22F3NO3/c14-13(15,16)10-19-8-4-17-11-1-5-20-12(9-11)2-6-18-7-3-12/h11,17H,1-10H2
InChIKeyJYQGSGMRZMOPLK-UHFFFAOYSA-N
XLogP1.88
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]oxan-4-amine
CID 64102914
N-(2,2,2-trifluoroethyl)-2,6-dioxaspiro[4.5]decan-9-amine
CID 79897804
N-(2,2,2-trifluoroethyl)-1,9-dioxaspiro[5.5]undecan-4-amine
CID 79897958
N-[2-(2,2,2-trifluoroethoxy)ethyl]-5-oxaspiro[3.5]nonan-8-amine
CID 79903120
N-[2-(2,2,2-trifluoroethoxy)ethyl]-6-oxaspiro[4.5]decan-9-amine
CID 79903198
N-[2-(2,2,2-trifluoroethoxy)ethyl]-1-oxaspiro[5.5]undecan-4-amine
CID 79903435
N-(3,3,3-trifluoropropyl)-2,6-dioxaspiro[4.5]decan-9-amine
CID 79904036
N-(3,3,3-trifluoropropyl)-1,9-dioxaspiro[5.5]undecan-4-amine
CID 79904184
N-[2-(2,2,2-trifluoroethoxy)ethyl]-2,6-dioxaspiro[4.5]decan-9-amine
CID 79904193
N-ethyl-4,4,4-trifluoro-1-(2-methyloxan-2-yl)butan-1-amine
CID 80684173
4,4,4-trifluoro-1-(2-methyloxan-2-yl)-N-propylbutan-1-amine
CID 80685106
2,2-diethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]oxan-4-amine
CID 83032925

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The IUPAC name of N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine (CID 79903274) is N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine.
What is the SMILES notation for N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The canonical SMILES for N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine is FC(F)(F)COCCNC1CCOC2(CCOCC2)C1.
What is the InChIKey of N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The InChIKey is JYQGSGMRZMOPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO3/c14-13(15,16)10-19-8-4-17-11-1-5-20-12(9-11)2-6-18-7-3-12/h11,17H,1-10H2.
What are the key properties of N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine has a molecular weight of 297.32 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine is sourced from PubChem (CID 79903274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).