2-N-(1,1-dioxothiolan-3-yl)-3,3,3-trifluoro-2-N-methylpropane-1,2-diamine

C8H15F3N2O2S — CID 43752768

IUPAC2-N-(1,1-dioxothiolan-3-yl)-3,3,3-trifluoro-2-N-methylpropane-1,2-diamine
SMILESCN(C1CCS(=O)(=O)C1)C(CN)C(F)(F)F
InChIInChI=1S/C8H15F3N2O2S/c1-13(7(4-12)8(9,10)11)6-2-3-16(14,15)5-6/h6-7H,2-5,12H2,1H3
InChIKeyJHUQJINYGILHNF-UHFFFAOYSA-N
MW260.28 g/mol
LogP-0.01
Rot. Bonds3

About 2-N-(1,1-dioxothiolan-3-yl)-3,3,3-trifluoro-2-N-methylpropane-1,2-diamine

2-N-(1,1-dioxothiolan-3-yl)-3,3,3-trifluoro-2-N-methylpropane-1,2-diamine (PubChem CID 43752768) has the molecular formula C8H15F3N2O2S and a molecular weight of 260.28 g/mol. Its IUPAC name is 2-N-(1,1-dioxothiolan-3-yl)-3,3,3-trifluoro-2-N-methylpropane-1,2-diamine.

Molecular Properties

Compound Name2-N-(1,1-dioxothiolan-3-yl)-3,3,3-trifluoro-2-N-methylpropane-1,2-diamine
PubChem CID43752768
Molecular FormulaC8H15F3N2O2S
Molecular Weight260.28 g/mol
Exact Mass260.08
IUPAC Name2-N-(1,1-dioxothiolan-3-yl)-3,3,3-trifluoro-2-N-methylpropane-1,2-diamine
SMILESCN(C1CCS(=O)(=O)C1)C(CN)C(F)(F)F
InChIInChI=1S/C8H15F3N2O2S/c1-13(7(4-12)8(9,10)11)6-2-3-16(14,15)5-6/h6-7H,2-5,12H2,1H3
InChIKeyJHUQJINYGILHNF-UHFFFAOYSA-N
XLogP-0.01
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-N-(1,1-dioxothiolan-3-yl)-3,3,3-trifluoro-2-N-methylpropane-1,2-diamine?
The IUPAC name of 2-N-(1,1-dioxothiolan-3-yl)-3,3,3-trifluoro-2-N-methylpropane-1,2-diamine (CID 43752768) is 2-N-(1,1-dioxothiolan-3-yl)-3,3,3-trifluoro-2-N-methylpropane-1,2-diamine.
What is the SMILES notation for 2-N-(1,1-dioxothiolan-3-yl)-3,3,3-trifluoro-2-N-methylpropane-1,2-diamine?
The canonical SMILES for 2-N-(1,1-dioxothiolan-3-yl)-3,3,3-trifluoro-2-N-methylpropane-1,2-diamine is CN(C1CCS(=O)(=O)C1)C(CN)C(F)(F)F.
What is the InChIKey of 2-N-(1,1-dioxothiolan-3-yl)-3,3,3-trifluoro-2-N-methylpropane-1,2-diamine?
The InChIKey is JHUQJINYGILHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2O2S/c1-13(7(4-12)8(9,10)11)6-2-3-16(14,15)5-6/h6-7H,2-5,12H2,1H3.
What are the key properties of 2-N-(1,1-dioxothiolan-3-yl)-3,3,3-trifluoro-2-N-methylpropane-1,2-diamine?
2-N-(1,1-dioxothiolan-3-yl)-3,3,3-trifluoro-2-N-methylpropane-1,2-diamine has a molecular weight of 260.28 g/mol, XLogP of -0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,1-dioxothiolan-3-yl)-3,3,3-trifluoro-2-N-methylpropane-1,2-diamine is sourced from PubChem (CID 43752768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).