1-(2-bicyclo[2.2.1]heptanyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine

C12H20F3NS — CID 116615304

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
SMILESCC(NCCSC(F)(F)F)C1CC2CCC1C2
InChIInChI=1S/C12H20F3NS/c1-8(16-4-5-17-12(13,14)15)11-7-9-2-3-10(11)6-9/h8-11,16H,2-7H2,1H3
InChIKeyIDKRTZXHHUAMOY-UHFFFAOYSA-N
MW267.36 g/mol
LogP3.65
Rot. Bonds5

About 1-(2-bicyclo[2.2.1]heptanyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine

1-(2-bicyclo[2.2.1]heptanyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine (PubChem CID 116615304) has the molecular formula C12H20F3NS and a molecular weight of 267.36 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
PubChem CID116615304
Molecular FormulaC12H20F3NS
Molecular Weight267.36 g/mol
Exact Mass267.13
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
SMILESCC(NCCSC(F)(F)F)C1CC2CCC1C2
InChIInChI=1S/C12H20F3NS/c1-8(16-4-5-17-12(13,14)15)11-7-9-2-3-10(11)6-9/h8-11,16H,2-7H2,1H3
InChIKeyIDKRTZXHHUAMOY-UHFFFAOYSA-N
XLogP3.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 53.65
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 1-(2-bicyclo[2.2.1]heptanyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine (CID 116615304) is 1-(2-bicyclo[2.2.1]heptanyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine is CC(NCCSC(F)(F)F)C1CC2CCC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
The InChIKey is IDKRTZXHHUAMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NS/c1-8(16-4-5-17-12(13,14)15)11-7-9-2-3-10(11)6-9/h8-11,16H,2-7H2,1H3.
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
1-(2-bicyclo[2.2.1]heptanyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine has a molecular weight of 267.36 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine is sourced from PubChem (CID 116615304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).