6,6,6-trifluoro-N-propyl-1-propylsulfanylhexan-2-amine

C12H24F3NS — CID 115516881

IUPAC6,6,6-trifluoro-N-propyl-1-propylsulfanylhexan-2-amine
SMILESCCCNC(CCCC(F)(F)F)CSCCC
InChIInChI=1S/C12H24F3NS/c1-3-8-16-11(10-17-9-4-2)6-5-7-12(13,14)15/h11,16H,3-10H2,1-2H3
InChIKeyNLUKIQVVACMXML-UHFFFAOYSA-N
MW271.39 g/mol
LogP4.23
Rot. Bonds10

About 6,6,6-trifluoro-N-propyl-1-propylsulfanylhexan-2-amine

6,6,6-trifluoro-N-propyl-1-propylsulfanylhexan-2-amine (PubChem CID 115516881) has the molecular formula C12H24F3NS and a molecular weight of 271.39 g/mol. Its IUPAC name is 6,6,6-trifluoro-N-propyl-1-propylsulfanylhexan-2-amine.

Molecular Properties

Compound Name6,6,6-trifluoro-N-propyl-1-propylsulfanylhexan-2-amine
PubChem CID115516881
Molecular FormulaC12H24F3NS
Molecular Weight271.39 g/mol
Exact Mass271.16
IUPAC Name6,6,6-trifluoro-N-propyl-1-propylsulfanylhexan-2-amine
SMILESCCCNC(CCCC(F)(F)F)CSCCC
InChIInChI=1S/C12H24F3NS/c1-3-8-16-11(10-17-9-4-2)6-5-7-12(13,14)15/h11,16H,3-10H2,1-2H3
InChIKeyNLUKIQVVACMXML-UHFFFAOYSA-N
XLogP4.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 54.23
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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Related Compounds

2-(4,4,5,5,5-Pentafluoropentylsulfanylmethyl)pyrrolidine
CID 17909984
1,1,1,2,2-pentafluoro-N-methyl-5-propylsulfanylpentan-3-amine
CID 21714888
(2R)-2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidine
CID 54181494
(2S)-2-(4,4,5,5,5-pentafluoropentylthiomethyl)-pyrrolidine
CID 57069197
2-[Difluoro(1,1,2-trifluoropentylsulfanyl)methyl]pyrrolidine
CID 70118339
2-(1,1,5,5,5-Pentafluoropentylsulfanylmethyl)pyrrolidine
CID 70118341
N-methyl-9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonan-1-amine;hydrochloride
CID 87719546
N-methyl-9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonan-1-amine
CID 87719547
2-(1,1,2,2,3-Pentafluoropentylsulfanylmethyl)pyrrolidine
CID 88154973
2-(2,3,4,5,5-Pentafluoropentylsulfanylmethyl)pyrrolidine
CID 88154974
4,4-Difluoro-2-(methylsulfanylmethyl)pyrrolidine
CID 105433517
N-(2-fluoroethyl)-5-[methyl(methylidene)-lambda4-sulfanyl]octan-2-amine
CID 123423742

Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluoro-N-propyl-1-propylsulfanylhexan-2-amine?
The IUPAC name of 6,6,6-trifluoro-N-propyl-1-propylsulfanylhexan-2-amine (CID 115516881) is 6,6,6-trifluoro-N-propyl-1-propylsulfanylhexan-2-amine.
What is the SMILES notation for 6,6,6-trifluoro-N-propyl-1-propylsulfanylhexan-2-amine?
The canonical SMILES for 6,6,6-trifluoro-N-propyl-1-propylsulfanylhexan-2-amine is CCCNC(CCCC(F)(F)F)CSCCC.
What is the InChIKey of 6,6,6-trifluoro-N-propyl-1-propylsulfanylhexan-2-amine?
The InChIKey is NLUKIQVVACMXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24F3NS/c1-3-8-16-11(10-17-9-4-2)6-5-7-12(13,14)15/h11,16H,3-10H2,1-2H3.
What are the key properties of 6,6,6-trifluoro-N-propyl-1-propylsulfanylhexan-2-amine?
6,6,6-trifluoro-N-propyl-1-propylsulfanylhexan-2-amine has a molecular weight of 271.39 g/mol, XLogP of 4.23, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluoro-N-propyl-1-propylsulfanylhexan-2-amine is sourced from PubChem (CID 115516881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).