2,2-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3-dioxan-5-amine

C9H16F3NO2S — CID 106427288

IUPAC2,2-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3-dioxan-5-amine
SMILESCC1(C)OCC(NCCSC(F)(F)F)CO1
InChIInChI=1S/C9H16F3NO2S/c1-8(2)14-5-7(6-15-8)13-3-4-16-9(10,11)12/h7,13H,3-6H2,1-2H3
InChIKeyHRGJYAUFCIYSDN-UHFFFAOYSA-N
MW259.29 g/mol
LogP1.98
Rot. Bonds4

About 2,2-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3-dioxan-5-amine

2,2-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3-dioxan-5-amine (PubChem CID 106427288) has the molecular formula C9H16F3NO2S and a molecular weight of 259.29 g/mol. Its IUPAC name is 2,2-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3-dioxan-5-amine.

Molecular Properties

Compound Name2,2-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3-dioxan-5-amine
PubChem CID106427288
Molecular FormulaC9H16F3NO2S
Molecular Weight259.29 g/mol
Exact Mass259.09
IUPAC Name2,2-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3-dioxan-5-amine
SMILESCC1(C)OCC(NCCSC(F)(F)F)CO1
InChIInChI=1S/C9H16F3NO2S/c1-8(2)14-5-7(6-15-8)13-3-4-16-9(10,11)12/h7,13H,3-6H2,1-2H3
InChIKeyHRGJYAUFCIYSDN-UHFFFAOYSA-N
XLogP1.98
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2,2-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3-dioxan-5-amine?
The IUPAC name of 2,2-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3-dioxan-5-amine (CID 106427288) is 2,2-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3-dioxan-5-amine.
What is the SMILES notation for 2,2-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3-dioxan-5-amine?
The canonical SMILES for 2,2-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3-dioxan-5-amine is CC1(C)OCC(NCCSC(F)(F)F)CO1.
What is the InChIKey of 2,2-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3-dioxan-5-amine?
The InChIKey is HRGJYAUFCIYSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2S/c1-8(2)14-5-7(6-15-8)13-3-4-16-9(10,11)12/h7,13H,3-6H2,1-2H3.
What are the key properties of 2,2-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3-dioxan-5-amine?
2,2-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3-dioxan-5-amine has a molecular weight of 259.29 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3-dioxan-5-amine is sourced from PubChem (CID 106427288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).