1-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]propan-2-amine

C8H16F3NOS — CID 66217225

IUPAC1-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]propan-2-amine
SMILESCC(N)CSCCCOCC(F)(F)F
InChIInChI=1S/C8H16F3NOS/c1-7(12)5-14-4-2-3-13-6-8(9,10)11/h7H,2-6,12H2,1H3
InChIKeyOQKWGNBRULFUAB-UHFFFAOYSA-N
MW231.28 g/mol
LogP2.04
Rot. Bonds7

About 1-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]propan-2-amine

1-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]propan-2-amine (PubChem CID 66217225) has the molecular formula C8H16F3NOS and a molecular weight of 231.28 g/mol. Its IUPAC name is 1-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]propan-2-amine.

Molecular Properties

Compound Name1-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]propan-2-amine
PubChem CID66217225
Molecular FormulaC8H16F3NOS
Molecular Weight231.28 g/mol
Exact Mass231.09
IUPAC Name1-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]propan-2-amine
SMILESCC(N)CSCCCOCC(F)(F)F
InChIInChI=1S/C8H16F3NOS/c1-7(12)5-14-4-2-3-13-6-8(9,10)11/h7H,2-6,12H2,1H3
InChIKeyOQKWGNBRULFUAB-UHFFFAOYSA-N
XLogP2.04
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]propan-2-amine?
The IUPAC name of 1-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]propan-2-amine (CID 66217225) is 1-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]propan-2-amine.
What is the SMILES notation for 1-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]propan-2-amine?
The canonical SMILES for 1-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]propan-2-amine is CC(N)CSCCCOCC(F)(F)F.
What is the InChIKey of 1-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]propan-2-amine?
The InChIKey is OQKWGNBRULFUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3NOS/c1-7(12)5-14-4-2-3-13-6-8(9,10)11/h7H,2-6,12H2,1H3.
What are the key properties of 1-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]propan-2-amine?
1-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]propan-2-amine has a molecular weight of 231.28 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]propan-2-amine is sourced from PubChem (CID 66217225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).