3,3,4,4,4-pentafluoro-2-(oxetan-3-ylsulfanyl)butan-1-amine

C7H10F5NOS — CID 165439473

IUPAC3,3,4,4,4-pentafluoro-2-(oxetan-3-ylsulfanyl)butan-1-amine
SMILESNCC(SC1COC1)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H10F5NOS/c8-6(9,7(10,11)12)5(1-13)15-4-2-14-3-4/h4-5H,1-3,13H2
InChIKeyRCMGWEUHPUSKQI-UHFFFAOYSA-N
MW251.22 g/mol
LogP1.64
Rot. Bonds4

About 3,3,4,4,4-pentafluoro-2-(oxetan-3-ylsulfanyl)butan-1-amine

3,3,4,4,4-pentafluoro-2-(oxetan-3-ylsulfanyl)butan-1-amine (PubChem CID 165439473) has the molecular formula C7H10F5NOS and a molecular weight of 251.22 g/mol. Its IUPAC name is 3,3,4,4,4-pentafluoro-2-(oxetan-3-ylsulfanyl)butan-1-amine.

Molecular Properties

Compound Name3,3,4,4,4-pentafluoro-2-(oxetan-3-ylsulfanyl)butan-1-amine
PubChem CID165439473
Molecular FormulaC7H10F5NOS
Molecular Weight251.22 g/mol
Exact Mass251.04
IUPAC Name3,3,4,4,4-pentafluoro-2-(oxetan-3-ylsulfanyl)butan-1-amine
SMILESNCC(SC1COC1)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H10F5NOS/c8-6(9,7(10,11)12)5(1-13)15-4-2-14-3-4/h4-5H,1-3,13H2
InChIKeyRCMGWEUHPUSKQI-UHFFFAOYSA-N
XLogP1.64
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.22
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,4-pentafluoro-2-(oxetan-3-ylsulfanyl)butan-1-amine?
The IUPAC name of 3,3,4,4,4-pentafluoro-2-(oxetan-3-ylsulfanyl)butan-1-amine (CID 165439473) is 3,3,4,4,4-pentafluoro-2-(oxetan-3-ylsulfanyl)butan-1-amine.
What is the SMILES notation for 3,3,4,4,4-pentafluoro-2-(oxetan-3-ylsulfanyl)butan-1-amine?
The canonical SMILES for 3,3,4,4,4-pentafluoro-2-(oxetan-3-ylsulfanyl)butan-1-amine is NCC(SC1COC1)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,4-pentafluoro-2-(oxetan-3-ylsulfanyl)butan-1-amine?
The InChIKey is RCMGWEUHPUSKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F5NOS/c8-6(9,7(10,11)12)5(1-13)15-4-2-14-3-4/h4-5H,1-3,13H2.
What are the key properties of 3,3,4,4,4-pentafluoro-2-(oxetan-3-ylsulfanyl)butan-1-amine?
3,3,4,4,4-pentafluoro-2-(oxetan-3-ylsulfanyl)butan-1-amine has a molecular weight of 251.22 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,4-pentafluoro-2-(oxetan-3-ylsulfanyl)butan-1-amine is sourced from PubChem (CID 165439473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).