1-ethyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclobutan-1-amine

C9H16F3NS — CID 116615801

IUPAC1-ethyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclobutan-1-amine
SMILESCCC1(NCCSC(F)(F)F)CCC1
InChIInChI=1S/C9H16F3NS/c1-2-8(4-3-5-8)13-6-7-14-9(10,11)12/h13H,2-7H2,1H3
InChIKeyIPMYOIVIKRYWQL-UHFFFAOYSA-N
MW227.29 g/mol
LogP3.16
Rot. Bonds5

About 1-ethyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclobutan-1-amine

1-ethyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclobutan-1-amine (PubChem CID 116615801) has the molecular formula C9H16F3NS and a molecular weight of 227.29 g/mol. Its IUPAC name is 1-ethyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclobutan-1-amine.

Molecular Properties

Compound Name1-ethyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclobutan-1-amine
PubChem CID116615801
Molecular FormulaC9H16F3NS
Molecular Weight227.29 g/mol
Exact Mass227.10
IUPAC Name1-ethyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclobutan-1-amine
SMILESCCC1(NCCSC(F)(F)F)CCC1
InChIInChI=1S/C9H16F3NS/c1-2-8(4-3-5-8)13-6-7-14-9(10,11)12/h13H,2-7H2,1H3
InChIKeyIPMYOIVIKRYWQL-UHFFFAOYSA-N
XLogP3.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 53.16
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-ethyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclobutan-1-amine?
The IUPAC name of 1-ethyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclobutan-1-amine (CID 116615801) is 1-ethyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclobutan-1-amine.
What is the SMILES notation for 1-ethyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclobutan-1-amine?
The canonical SMILES for 1-ethyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclobutan-1-amine is CCC1(NCCSC(F)(F)F)CCC1.
What is the InChIKey of 1-ethyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclobutan-1-amine?
The InChIKey is IPMYOIVIKRYWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NS/c1-2-8(4-3-5-8)13-6-7-14-9(10,11)12/h13H,2-7H2,1H3.
What are the key properties of 1-ethyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclobutan-1-amine?
1-ethyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclobutan-1-amine has a molecular weight of 227.29 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclobutan-1-amine is sourced from PubChem (CID 116615801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).