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

C11H22F3NS — CID 115516879

IUPACN-ethyl-6,6,6-trifluoro-1-propylsulfanylhexan-2-amine
SMILESCCCSCC(CCCC(F)(F)F)NCC
InChIInChI=1S/C11H22F3NS/c1-3-8-16-9-10(15-4-2)6-5-7-11(12,13)14/h10,15H,3-9H2,1-2H3
InChIKeyHPMCWJKVKIEBBE-UHFFFAOYSA-N
MW257.36 g/mol
LogP3.84
Rot. Bonds9

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

N-ethyl-6,6,6-trifluoro-1-propylsulfanylhexan-2-amine (PubChem CID 115516879) has the molecular formula C11H22F3NS and a molecular weight of 257.36 g/mol. Its IUPAC name is N-ethyl-6,6,6-trifluoro-1-propylsulfanylhexan-2-amine.

Molecular Properties

Compound NameN-ethyl-6,6,6-trifluoro-1-propylsulfanylhexan-2-amine
PubChem CID115516879
Molecular FormulaC11H22F3NS
Molecular Weight257.36 g/mol
Exact Mass257.14
IUPAC NameN-ethyl-6,6,6-trifluoro-1-propylsulfanylhexan-2-amine
SMILESCCCSCC(CCCC(F)(F)F)NCC
InChIInChI=1S/C11H22F3NS/c1-3-8-16-9-10(15-4-2)6-5-7-11(12,13)14/h10,15H,3-9H2,1-2H3
InChIKeyHPMCWJKVKIEBBE-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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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 N-ethyl-6,6,6-trifluoro-1-propylsulfanylhexan-2-amine?
The IUPAC name of N-ethyl-6,6,6-trifluoro-1-propylsulfanylhexan-2-amine (CID 115516879) is N-ethyl-6,6,6-trifluoro-1-propylsulfanylhexan-2-amine.
What is the SMILES notation for N-ethyl-6,6,6-trifluoro-1-propylsulfanylhexan-2-amine?
The canonical SMILES for N-ethyl-6,6,6-trifluoro-1-propylsulfanylhexan-2-amine is CCCSCC(CCCC(F)(F)F)NCC.
What is the InChIKey of N-ethyl-6,6,6-trifluoro-1-propylsulfanylhexan-2-amine?
The InChIKey is HPMCWJKVKIEBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22F3NS/c1-3-8-16-9-10(15-4-2)6-5-7-11(12,13)14/h10,15H,3-9H2,1-2H3.
What are the key properties of N-ethyl-6,6,6-trifluoro-1-propylsulfanylhexan-2-amine?
N-ethyl-6,6,6-trifluoro-1-propylsulfanylhexan-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 N-ethyl-6,6,6-trifluoro-1-propylsulfanylhexan-2-amine is sourced from PubChem (CID 115516879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).