8,8-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-2-oxabicyclo[4.2.0]octan-7-amine

C12H20F3NOS — CID 103921019

IUPAC8,8-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCC1(C)C(NCCSC(F)(F)F)C2CCCOC21
InChIInChI=1S/C12H20F3NOS/c1-11(2)9(8-4-3-6-17-10(8)11)16-5-7-18-12(13,14)15/h8-10,16H,3-7H2,1-2H3
InChIKeyHCGGASKUKULQJG-UHFFFAOYSA-N
MW283.36 g/mol
LogP3.03
Rot. Bonds4

About 8,8-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-2-oxabicyclo[4.2.0]octan-7-amine

8,8-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-2-oxabicyclo[4.2.0]octan-7-amine (PubChem CID 103921019) has the molecular formula C12H20F3NOS and a molecular weight of 283.36 g/mol. Its IUPAC name is 8,8-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-2-oxabicyclo[4.2.0]octan-7-amine.

Molecular Properties

Compound Name8,8-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-2-oxabicyclo[4.2.0]octan-7-amine
PubChem CID103921019
Molecular FormulaC12H20F3NOS
Molecular Weight283.36 g/mol
Exact Mass283.12
IUPAC Name8,8-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCC1(C)C(NCCSC(F)(F)F)C2CCCOC21
InChIInChI=1S/C12H20F3NOS/c1-11(2)9(8-4-3-6-17-10(8)11)16-5-7-18-12(13,14)15/h8-10,16H,3-7H2,1-2H3
InChIKeyHCGGASKUKULQJG-UHFFFAOYSA-N
XLogP3.03
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 8,8-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-2-oxabicyclo[4.2.0]octan-7-amine?
The IUPAC name of 8,8-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-2-oxabicyclo[4.2.0]octan-7-amine (CID 103921019) is 8,8-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-2-oxabicyclo[4.2.0]octan-7-amine.
What is the SMILES notation for 8,8-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-2-oxabicyclo[4.2.0]octan-7-amine?
The canonical SMILES for 8,8-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-2-oxabicyclo[4.2.0]octan-7-amine is CC1(C)C(NCCSC(F)(F)F)C2CCCOC21.
What is the InChIKey of 8,8-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-2-oxabicyclo[4.2.0]octan-7-amine?
The InChIKey is HCGGASKUKULQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NOS/c1-11(2)9(8-4-3-6-17-10(8)11)16-5-7-18-12(13,14)15/h8-10,16H,3-7H2,1-2H3.
What are the key properties of 8,8-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-2-oxabicyclo[4.2.0]octan-7-amine?
8,8-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-2-oxabicyclo[4.2.0]octan-7-amine has a molecular weight of 283.36 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-2-oxabicyclo[4.2.0]octan-7-amine is sourced from PubChem (CID 103921019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).