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

C11H21F3N2O2S — CID 62554991

IUPACN-(1,1-dioxothiolan-3-yl)-N'-propyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
SMILESCCCN(CCNC1CCS(=O)(=O)C1)CC(F)(F)F
InChIInChI=1S/C11H21F3N2O2S/c1-2-5-16(9-11(12,13)14)6-4-15-10-3-7-19(17,18)8-10/h10,15H,2-9H2,1H3
InChIKeyAOFLHXPFTIDAHU-UHFFFAOYSA-N
MW302.36 g/mol
LogP1.04
Rot. Bonds7

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

N-(1,1-dioxothiolan-3-yl)-N'-propyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine (PubChem CID 62554991) has the molecular formula C11H21F3N2O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N'-propyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N'-propyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
PubChem CID62554991
Molecular FormulaC11H21F3N2O2S
Molecular Weight302.36 g/mol
Exact Mass302.13
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N'-propyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
SMILESCCCN(CCNC1CCS(=O)(=O)C1)CC(F)(F)F
InChIInChI=1S/C11H21F3N2O2S/c1-2-5-16(9-11(12,13)14)6-4-15-10-3-7-19(17,18)8-10/h10,15H,2-9H2,1H3
InChIKeyAOFLHXPFTIDAHU-UHFFFAOYSA-N
XLogP1.04
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N'-propyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N'-propyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine (CID 62554991) is N-(1,1-dioxothiolan-3-yl)-N'-propyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N'-propyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N'-propyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine is CCCN(CCNC1CCS(=O)(=O)C1)CC(F)(F)F.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N'-propyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The InChIKey is AOFLHXPFTIDAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N2O2S/c1-2-5-16(9-11(12,13)14)6-4-15-10-3-7-19(17,18)8-10/h10,15H,2-9H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N'-propyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
N-(1,1-dioxothiolan-3-yl)-N'-propyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine has a molecular weight of 302.36 g/mol, XLogP of 1.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N'-propyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine is sourced from PubChem (CID 62554991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).