7-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]octan-1-amine

C12H24F3NS — CID 107815081

IUPAC7-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]octan-1-amine
SMILESCC(C)CCCCCCNCCSC(F)(F)F
InChIInChI=1S/C12H24F3NS/c1-11(2)7-5-3-4-6-8-16-9-10-17-12(13,14)15/h11,16H,3-10H2,1-2H3
InChIKeyRJTDCXMRILIVMK-UHFFFAOYSA-N
MW271.39 g/mol
LogP4.44
Rot. Bonds10

About 7-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]octan-1-amine

7-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]octan-1-amine (PubChem CID 107815081) has the molecular formula C12H24F3NS and a molecular weight of 271.39 g/mol. Its IUPAC name is 7-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]octan-1-amine.

Molecular Properties

Compound Name7-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]octan-1-amine
PubChem CID107815081
Molecular FormulaC12H24F3NS
Molecular Weight271.39 g/mol
Exact Mass271.16
IUPAC Name7-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]octan-1-amine
SMILESCC(C)CCCCCCNCCSC(F)(F)F
InChIInChI=1S/C12H24F3NS/c1-11(2)7-5-3-4-6-8-16-9-10-17-12(13,14)15/h11,16H,3-10H2,1-2H3
InChIKeyRJTDCXMRILIVMK-UHFFFAOYSA-N
XLogP4.44
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 ≤ 54.44
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 7-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]octan-1-amine?
The IUPAC name of 7-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]octan-1-amine (CID 107815081) is 7-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]octan-1-amine.
What is the SMILES notation for 7-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]octan-1-amine?
The canonical SMILES for 7-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]octan-1-amine is CC(C)CCCCCCNCCSC(F)(F)F.
What is the InChIKey of 7-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]octan-1-amine?
The InChIKey is RJTDCXMRILIVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24F3NS/c1-11(2)7-5-3-4-6-8-16-9-10-17-12(13,14)15/h11,16H,3-10H2,1-2H3.
What are the key properties of 7-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]octan-1-amine?
7-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]octan-1-amine has a molecular weight of 271.39 g/mol, XLogP of 4.44, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]octan-1-amine is sourced from PubChem (CID 107815081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).