N'-(3-methyl-1,1-dioxothiolan-3-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine

C9H17F3N2O2S — CID 79260674

IUPACN'-(3-methyl-1,1-dioxothiolan-3-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
SMILESCC1(NCCNCC(F)(F)F)CCS(=O)(=O)C1
InChIInChI=1S/C9H17F3N2O2S/c1-8(2-5-17(15,16)7-8)14-4-3-13-6-9(10,11)12/h13-14H,2-7H2,1H3
InChIKeyAQTSQZFTKMJKTE-UHFFFAOYSA-N
MW274.31 g/mol
LogP0.31
Rot. Bonds5

About N'-(3-methyl-1,1-dioxothiolan-3-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine

N'-(3-methyl-1,1-dioxothiolan-3-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine (PubChem CID 79260674) has the molecular formula C9H17F3N2O2S and a molecular weight of 274.31 g/mol. Its IUPAC name is N'-(3-methyl-1,1-dioxothiolan-3-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(3-methyl-1,1-dioxothiolan-3-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
PubChem CID79260674
Molecular FormulaC9H17F3N2O2S
Molecular Weight274.31 g/mol
Exact Mass274.10
IUPAC NameN'-(3-methyl-1,1-dioxothiolan-3-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
SMILESCC1(NCCNCC(F)(F)F)CCS(=O)(=O)C1
InChIInChI=1S/C9H17F3N2O2S/c1-8(2-5-17(15,16)7-8)14-4-3-13-6-9(10,11)12/h13-14H,2-7H2,1H3
InChIKeyAQTSQZFTKMJKTE-UHFFFAOYSA-N
XLogP0.31
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 50.31
H-Bond Donors ≤ 52
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 N'-(3-methyl-1,1-dioxothiolan-3-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The IUPAC name of N'-(3-methyl-1,1-dioxothiolan-3-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine (CID 79260674) is N'-(3-methyl-1,1-dioxothiolan-3-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine.
What is the SMILES notation for N'-(3-methyl-1,1-dioxothiolan-3-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The canonical SMILES for N'-(3-methyl-1,1-dioxothiolan-3-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine is CC1(NCCNCC(F)(F)F)CCS(=O)(=O)C1.
What is the InChIKey of N'-(3-methyl-1,1-dioxothiolan-3-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The InChIKey is AQTSQZFTKMJKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O2S/c1-8(2-5-17(15,16)7-8)14-4-3-13-6-9(10,11)12/h13-14H,2-7H2,1H3.
What are the key properties of N'-(3-methyl-1,1-dioxothiolan-3-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
N'-(3-methyl-1,1-dioxothiolan-3-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine has a molecular weight of 274.31 g/mol, XLogP of 0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-methyl-1,1-dioxothiolan-3-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine is sourced from PubChem (CID 79260674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).