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

C13H22F3NO2S — CID 79903354

IUPACN-[2-(2,2,2-trifluoroethoxy)ethyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine
SMILESFC(F)(F)COCCNC1CCOC2(CCSCC2)C1
InChIInChI=1S/C13H22F3NO2S/c14-13(15,16)10-18-6-4-17-11-1-5-19-12(9-11)2-7-20-8-3-12/h11,17H,1-10H2
InChIKeyLPKXZIYIZSMHJX-UHFFFAOYSA-N
MW313.39 g/mol
LogP2.60
Rot. Bonds5

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

N-[2-(2,2,2-trifluoroethoxy)ethyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine (PubChem CID 79903354) has the molecular formula C13H22F3NO2S and a molecular weight of 313.39 g/mol. Its IUPAC name is N-[2-(2,2,2-trifluoroethoxy)ethyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine.

Molecular Properties

Compound NameN-[2-(2,2,2-trifluoroethoxy)ethyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine
PubChem CID79903354
Molecular FormulaC13H22F3NO2S
Molecular Weight313.39 g/mol
Exact Mass313.13
IUPAC NameN-[2-(2,2,2-trifluoroethoxy)ethyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine
SMILESFC(F)(F)COCCNC1CCOC2(CCSCC2)C1
InChIInChI=1S/C13H22F3NO2S/c14-13(15,16)10-18-6-4-17-11-1-5-19-12(9-11)2-7-20-8-3-12/h11,17H,1-10H2
InChIKeyLPKXZIYIZSMHJX-UHFFFAOYSA-N
XLogP2.60
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.60
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2,2-trifluoroethoxy)ethyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine?
The IUPAC name of N-[2-(2,2,2-trifluoroethoxy)ethyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine (CID 79903354) is N-[2-(2,2,2-trifluoroethoxy)ethyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine.
What is the SMILES notation for N-[2-(2,2,2-trifluoroethoxy)ethyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine?
The canonical SMILES for N-[2-(2,2,2-trifluoroethoxy)ethyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine is FC(F)(F)COCCNC1CCOC2(CCSCC2)C1.
What is the InChIKey of N-[2-(2,2,2-trifluoroethoxy)ethyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine?
The InChIKey is LPKXZIYIZSMHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO2S/c14-13(15,16)10-18-6-4-17-11-1-5-19-12(9-11)2-7-20-8-3-12/h11,17H,1-10H2.
What are the key properties of N-[2-(2,2,2-trifluoroethoxy)ethyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine?
N-[2-(2,2,2-trifluoroethoxy)ethyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine has a molecular weight of 313.39 g/mol, XLogP of 2.60, 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-oxa-9-thiaspiro[5.5]undecan-4-amine is sourced from PubChem (CID 79903354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).