3-(4,4,5,5,5-pentafluoropentylsulfanyl)butan-1-amine

C9H16F5NS — CID 57306823

IUPAC3-(4,4,5,5,5-pentafluoropentylsulfanyl)butan-1-amine
SMILESCC(CCN)SCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C9H16F5NS/c1-7(3-5-15)16-6-2-4-8(10,11)9(12,13)14/h7H,2-6,15H2,1H3
InChIKeyCAUXBUCFVIGCOC-UHFFFAOYSA-N
MW265.29 g/mol
LogP3.43
Rot. Bonds7

About 3-(4,4,5,5,5-pentafluoropentylsulfanyl)butan-1-amine

3-(4,4,5,5,5-pentafluoropentylsulfanyl)butan-1-amine (PubChem CID 57306823) has the molecular formula C9H16F5NS and a molecular weight of 265.29 g/mol. Its IUPAC name is 3-(4,4,5,5,5-pentafluoropentylsulfanyl)butan-1-amine.

Molecular Properties

Compound Name3-(4,4,5,5,5-pentafluoropentylsulfanyl)butan-1-amine
PubChem CID57306823
Molecular FormulaC9H16F5NS
Molecular Weight265.29 g/mol
Exact Mass265.09
IUPAC Name3-(4,4,5,5,5-pentafluoropentylsulfanyl)butan-1-amine
SMILESCC(CCN)SCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C9H16F5NS/c1-7(3-5-15)16-6-2-4-8(10,11)9(12,13)14/h7H,2-6,15H2,1H3
InChIKeyCAUXBUCFVIGCOC-UHFFFAOYSA-N
XLogP3.43
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4,4,5,5,5-pentafluoropentylsulfanyl)butan-1-amine?
The IUPAC name of 3-(4,4,5,5,5-pentafluoropentylsulfanyl)butan-1-amine (CID 57306823) is 3-(4,4,5,5,5-pentafluoropentylsulfanyl)butan-1-amine.
What is the SMILES notation for 3-(4,4,5,5,5-pentafluoropentylsulfanyl)butan-1-amine?
The canonical SMILES for 3-(4,4,5,5,5-pentafluoropentylsulfanyl)butan-1-amine is CC(CCN)SCCCC(F)(F)C(F)(F)F.
What is the InChIKey of 3-(4,4,5,5,5-pentafluoropentylsulfanyl)butan-1-amine?
The InChIKey is CAUXBUCFVIGCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F5NS/c1-7(3-5-15)16-6-2-4-8(10,11)9(12,13)14/h7H,2-6,15H2,1H3.
What are the key properties of 3-(4,4,5,5,5-pentafluoropentylsulfanyl)butan-1-amine?
3-(4,4,5,5,5-pentafluoropentylsulfanyl)butan-1-amine has a molecular weight of 265.29 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,5,5,5-pentafluoropentylsulfanyl)butan-1-amine is sourced from PubChem (CID 57306823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).