N-butyl-5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentan-1-amine

C14H26F5NOS — CID 23538060

IUPACN-butyl-5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentan-1-amine
SMILESCCCCNCCCCCS(=O)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C14H26F5NOS/c1-2-3-9-20-10-5-4-6-11-22(21)12-7-8-13(15,16)14(17,18)19/h20H,2-12H2,1H3
InChIKeyLSMSXALXVQJWNG-UHFFFAOYSA-N
MW351.43 g/mol
LogP4.27
Rot. Bonds13

About N-butyl-5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentan-1-amine

N-butyl-5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentan-1-amine (PubChem CID 23538060) has the molecular formula C14H26F5NOS and a molecular weight of 351.43 g/mol. Its IUPAC name is N-butyl-5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentan-1-amine.

Molecular Properties

Compound NameN-butyl-5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentan-1-amine
PubChem CID23538060
Molecular FormulaC14H26F5NOS
Molecular Weight351.43 g/mol
Exact Mass351.17
IUPAC NameN-butyl-5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentan-1-amine
SMILESCCCCNCCCCCS(=O)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C14H26F5NOS/c1-2-3-9-20-10-5-4-6-11-22(21)12-7-8-13(15,16)14(17,18)19/h20H,2-12H2,1H3
InChIKeyLSMSXALXVQJWNG-UHFFFAOYSA-N
XLogP4.27
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.27
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-butyl-5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentan-1-amine?
The IUPAC name of N-butyl-5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentan-1-amine (CID 23538060) is N-butyl-5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentan-1-amine.
What is the SMILES notation for N-butyl-5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentan-1-amine?
The canonical SMILES for N-butyl-5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentan-1-amine is CCCCNCCCCCS(=O)CCCC(F)(F)C(F)(F)F.
What is the InChIKey of N-butyl-5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentan-1-amine?
The InChIKey is LSMSXALXVQJWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F5NOS/c1-2-3-9-20-10-5-4-6-11-22(21)12-7-8-13(15,16)14(17,18)19/h20H,2-12H2,1H3.
What are the key properties of N-butyl-5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentan-1-amine?
N-butyl-5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentan-1-amine has a molecular weight of 351.43 g/mol, XLogP of 4.27, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentan-1-amine is sourced from PubChem (CID 23538060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).