5,5,5-trifluoro-N-propyl-1-propylsulfanylpentan-2-amine

C11H22F3NS — CID 65128872

IUPAC5,5,5-trifluoro-N-propyl-1-propylsulfanylpentan-2-amine
SMILESCCCNC(CCC(F)(F)F)CSCCC
InChIInChI=1S/C11H22F3NS/c1-3-7-15-10(9-16-8-4-2)5-6-11(12,13)14/h10,15H,3-9H2,1-2H3
InChIKeyCIOALFQEHWBGRO-UHFFFAOYSA-N
MW257.36 g/mol
LogP3.84
Rot. Bonds9

About 5,5,5-trifluoro-N-propyl-1-propylsulfanylpentan-2-amine

5,5,5-trifluoro-N-propyl-1-propylsulfanylpentan-2-amine (PubChem CID 65128872) has the molecular formula C11H22F3NS and a molecular weight of 257.36 g/mol. Its IUPAC name is 5,5,5-trifluoro-N-propyl-1-propylsulfanylpentan-2-amine.

Molecular Properties

Compound Name5,5,5-trifluoro-N-propyl-1-propylsulfanylpentan-2-amine
PubChem CID65128872
Molecular FormulaC11H22F3NS
Molecular Weight257.36 g/mol
Exact Mass257.14
IUPAC Name5,5,5-trifluoro-N-propyl-1-propylsulfanylpentan-2-amine
SMILESCCCNC(CCC(F)(F)F)CSCCC
InChIInChI=1S/C11H22F3NS/c1-3-7-15-10(9-16-8-4-2)5-6-11(12,13)14/h10,15H,3-9H2,1-2H3
InChIKeyCIOALFQEHWBGRO-UHFFFAOYSA-N
XLogP3.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-N-propyl-1-propylsulfanylpentan-2-amine?
The IUPAC name of 5,5,5-trifluoro-N-propyl-1-propylsulfanylpentan-2-amine (CID 65128872) is 5,5,5-trifluoro-N-propyl-1-propylsulfanylpentan-2-amine.
What is the SMILES notation for 5,5,5-trifluoro-N-propyl-1-propylsulfanylpentan-2-amine?
The canonical SMILES for 5,5,5-trifluoro-N-propyl-1-propylsulfanylpentan-2-amine is CCCNC(CCC(F)(F)F)CSCCC.
What is the InChIKey of 5,5,5-trifluoro-N-propyl-1-propylsulfanylpentan-2-amine?
The InChIKey is CIOALFQEHWBGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22F3NS/c1-3-7-15-10(9-16-8-4-2)5-6-11(12,13)14/h10,15H,3-9H2,1-2H3.
What are the key properties of 5,5,5-trifluoro-N-propyl-1-propylsulfanylpentan-2-amine?
5,5,5-trifluoro-N-propyl-1-propylsulfanylpentan-2-amine has a molecular weight of 257.36 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-N-propyl-1-propylsulfanylpentan-2-amine is sourced from PubChem (CID 65128872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).