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

C15H28F5NS — CID 87719547

IUPACN-methyl-9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonan-1-amine
SMILESCNCCCCCCCCCSCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C15H28F5NS/c1-21-11-7-5-3-2-4-6-8-12-22-13-9-10-14(16,17)15(18,19)20/h21H,2-13H2,1H3
InChIKeyJPNMLHDRYQMFGW-UHFFFAOYSA-N
MW349.45 g/mol
LogP5.65
Rot. Bonds14

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

N-methyl-9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonan-1-amine (PubChem CID 87719547) has the molecular formula C15H28F5NS and a molecular weight of 349.45 g/mol. Its IUPAC name is N-methyl-9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonan-1-amine.

Molecular Properties

Compound NameN-methyl-9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonan-1-amine
PubChem CID87719547
Molecular FormulaC15H28F5NS
Molecular Weight349.45 g/mol
Exact Mass349.19
IUPAC NameN-methyl-9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonan-1-amine
SMILESCNCCCCCCCCCSCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C15H28F5NS/c1-21-11-7-5-3-2-4-6-8-12-22-13-9-10-14(16,17)15(18,19)20/h21H,2-13H2,1H3
InChIKeyJPNMLHDRYQMFGW-UHFFFAOYSA-N
XLogP5.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.45
LogP ≤ 55.65
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 N-methyl-9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonan-1-amine?
The IUPAC name of N-methyl-9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonan-1-amine (CID 87719547) is N-methyl-9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonan-1-amine.
What is the SMILES notation for N-methyl-9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonan-1-amine?
The canonical SMILES for N-methyl-9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonan-1-amine is CNCCCCCCCCCSCCCC(F)(F)C(F)(F)F.
What is the InChIKey of N-methyl-9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonan-1-amine?
The InChIKey is JPNMLHDRYQMFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F5NS/c1-21-11-7-5-3-2-4-6-8-12-22-13-9-10-14(16,17)15(18,19)20/h21H,2-13H2,1H3.
What are the key properties of N-methyl-9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonan-1-amine?
N-methyl-9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonan-1-amine has a molecular weight of 349.45 g/mol, XLogP of 5.65, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonan-1-amine is sourced from PubChem (CID 87719547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).