9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonan-1-amine

C14H26F5NS — CID 87718845

IUPAC9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonan-1-amine
SMILESNCCCCCCCCCSCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C14H26F5NS/c15-13(16,14(17,18)19)9-8-12-21-11-7-5-3-1-2-4-6-10-20/h1-12,20H2
InChIKeyLAJPSHMOOFOKIM-UHFFFAOYSA-N
MW335.43 g/mol
LogP5.39
Rot. Bonds13

About 9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonan-1-amine

9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonan-1-amine (PubChem CID 87718845) has the molecular formula C14H26F5NS and a molecular weight of 335.43 g/mol. Its IUPAC name is 9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonan-1-amine.

Molecular Properties

Compound Name9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonan-1-amine
PubChem CID87718845
Molecular FormulaC14H26F5NS
Molecular Weight335.43 g/mol
Exact Mass335.17
IUPAC Name9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonan-1-amine
SMILESNCCCCCCCCCSCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C14H26F5NS/c15-13(16,14(17,18)19)9-8-12-21-11-7-5-3-1-2-4-6-10-20/h1-12,20H2
InChIKeyLAJPSHMOOFOKIM-UHFFFAOYSA-N
XLogP5.39
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.43
LogP ≤ 55.39
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 9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonan-1-amine?
The IUPAC name of 9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonan-1-amine (CID 87718845) is 9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonan-1-amine.
What is the SMILES notation for 9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonan-1-amine?
The canonical SMILES for 9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonan-1-amine is NCCCCCCCCCSCCCC(F)(F)C(F)(F)F.
What is the InChIKey of 9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonan-1-amine?
The InChIKey is LAJPSHMOOFOKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F5NS/c15-13(16,14(17,18)19)9-8-12-21-11-7-5-3-1-2-4-6-10-20/h1-12,20H2.
What are the key properties of 9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonan-1-amine?
9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonan-1-amine has a molecular weight of 335.43 g/mol, XLogP of 5.39, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonan-1-amine is sourced from PubChem (CID 87718845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).