1-(2,2,2-trifluoroethoxymethylsulfanyl)propan-2-amine

C6H12F3NOS — CID 106705088

IUPAC1-(2,2,2-trifluoroethoxymethylsulfanyl)propan-2-amine
SMILESCC(N)CSCOCC(F)(F)F
InChIInChI=1S/C6H12F3NOS/c1-5(10)2-12-4-11-3-6(7,8)9/h5H,2-4,10H2,1H3
InChIKeySBTJLSARLFBLQA-UHFFFAOYSA-N
MW203.23 g/mol
LogP1.60
Rot. Bonds5

About 1-(2,2,2-trifluoroethoxymethylsulfanyl)propan-2-amine

1-(2,2,2-trifluoroethoxymethylsulfanyl)propan-2-amine (PubChem CID 106705088) has the molecular formula C6H12F3NOS and a molecular weight of 203.23 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethoxymethylsulfanyl)propan-2-amine.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethoxymethylsulfanyl)propan-2-amine
PubChem CID106705088
Molecular FormulaC6H12F3NOS
Molecular Weight203.23 g/mol
Exact Mass203.06
IUPAC Name1-(2,2,2-trifluoroethoxymethylsulfanyl)propan-2-amine
SMILESCC(N)CSCOCC(F)(F)F
InChIInChI=1S/C6H12F3NOS/c1-5(10)2-12-4-11-3-6(7,8)9/h5H,2-4,10H2,1H3
InChIKeySBTJLSARLFBLQA-UHFFFAOYSA-N
XLogP1.60
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.23
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroethoxymethylsulfanyl)propan-2-amine?
The IUPAC name of 1-(2,2,2-trifluoroethoxymethylsulfanyl)propan-2-amine (CID 106705088) is 1-(2,2,2-trifluoroethoxymethylsulfanyl)propan-2-amine.
What is the SMILES notation for 1-(2,2,2-trifluoroethoxymethylsulfanyl)propan-2-amine?
The canonical SMILES for 1-(2,2,2-trifluoroethoxymethylsulfanyl)propan-2-amine is CC(N)CSCOCC(F)(F)F.
What is the InChIKey of 1-(2,2,2-trifluoroethoxymethylsulfanyl)propan-2-amine?
The InChIKey is SBTJLSARLFBLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3NOS/c1-5(10)2-12-4-11-3-6(7,8)9/h5H,2-4,10H2,1H3.
What are the key properties of 1-(2,2,2-trifluoroethoxymethylsulfanyl)propan-2-amine?
1-(2,2,2-trifluoroethoxymethylsulfanyl)propan-2-amine has a molecular weight of 203.23 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethoxymethylsulfanyl)propan-2-amine is sourced from PubChem (CID 106705088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).