1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine

C14H24F3NO2S — CID 103148097

IUPAC1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESNC(CCOCC(F)(F)F)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C14H24F3NO2S/c15-14(16,17)10-19-5-2-12(18)11-1-6-20-13(9-11)3-7-21-8-4-13/h11-12H,1-10,18H2
InChIKeyCZQUBTANSOIASN-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.98
Rot. Bonds5

About 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine

1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine (PubChem CID 103148097) has the molecular formula C14H24F3NO2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine.

Molecular Properties

Compound Name1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
PubChem CID103148097
Molecular FormulaC14H24F3NO2S
Molecular Weight327.41 g/mol
Exact Mass327.15
IUPAC Name1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESNC(CCOCC(F)(F)F)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C14H24F3NO2S/c15-14(16,17)10-19-5-2-12(18)11-1-6-20-13(9-11)3-7-21-8-4-13/h11-12H,1-10,18H2
InChIKeyCZQUBTANSOIASN-UHFFFAOYSA-N
XLogP2.98
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.98
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 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The IUPAC name of 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine (CID 103148097) is 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine.
What is the SMILES notation for 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The canonical SMILES for 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine is NC(CCOCC(F)(F)F)C1CCOC2(CCSCC2)C1.
What is the InChIKey of 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The InChIKey is CZQUBTANSOIASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3NO2S/c15-14(16,17)10-19-5-2-12(18)11-1-6-20-13(9-11)3-7-21-8-4-13/h11-12H,1-10,18H2.
What are the key properties of 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine has a molecular weight of 327.41 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine is sourced from PubChem (CID 103148097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).