(1S)-1-cycloheptyl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine

C12H22F3NS — CID 104891286

IUPAC(1S)-1-cycloheptyl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
SMILESC[C@H](NCCSC(F)(F)F)C1CCCCCC1
InChIInChI=1S/C12H22F3NS/c1-10(11-6-4-2-3-5-7-11)16-8-9-17-12(13,14)15/h10-11,16H,2-9H2,1H3/t10-/m0/s1
InChIKeyGDUZULYQVWFQRH-JTQLQIEISA-N
MW269.38 g/mol
LogP4.19
Rot. Bonds5

About (1S)-1-cycloheptyl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine

(1S)-1-cycloheptyl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine (PubChem CID 104891286) has the molecular formula C12H22F3NS and a molecular weight of 269.38 g/mol. Its IUPAC name is (1S)-1-cycloheptyl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-cycloheptyl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
PubChem CID104891286
Molecular FormulaC12H22F3NS
Molecular Weight269.38 g/mol
Exact Mass269.14
IUPAC Name(1S)-1-cycloheptyl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
SMILESC[C@H](NCCSC(F)(F)F)C1CCCCCC1
InChIInChI=1S/C12H22F3NS/c1-10(11-6-4-2-3-5-7-11)16-8-9-17-12(13,14)15/h10-11,16H,2-9H2,1H3/t10-/m0/s1
InChIKeyGDUZULYQVWFQRH-JTQLQIEISA-N
XLogP4.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 54.19
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 (1S)-1-cycloheptyl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
The IUPAC name of (1S)-1-cycloheptyl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine (CID 104891286) is (1S)-1-cycloheptyl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine.
What is the SMILES notation for (1S)-1-cycloheptyl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
The canonical SMILES for (1S)-1-cycloheptyl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine is C[C@H](NCCSC(F)(F)F)C1CCCCCC1.
What is the InChIKey of (1S)-1-cycloheptyl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
The InChIKey is GDUZULYQVWFQRH-JTQLQIEISA-N. The full InChI is InChI=1S/C12H22F3NS/c1-10(11-6-4-2-3-5-7-11)16-8-9-17-12(13,14)15/h10-11,16H,2-9H2,1H3/t10-/m0/s1.
What are the key properties of (1S)-1-cycloheptyl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
(1S)-1-cycloheptyl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine has a molecular weight of 269.38 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-cycloheptyl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine is sourced from PubChem (CID 104891286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).