2-(1,1-dioxothiolan-3-yl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-1-amine

C11H20F3NO3S — CID 62531255

IUPAC2-(1,1-dioxothiolan-3-yl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-1-amine
SMILESCNCC(CCOCC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H20F3NO3S/c1-15-6-9(2-4-18-8-11(12,13)14)10-3-5-19(16,17)7-10/h9-10,15H,2-8H2,1H3
InChIKeyMVNFIUVQLRNIPE-UHFFFAOYSA-N
MW303.35 g/mol
LogP1.23
Rot. Bonds7

About 2-(1,1-dioxothiolan-3-yl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-1-amine

2-(1,1-dioxothiolan-3-yl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-1-amine (PubChem CID 62531255) has the molecular formula C11H20F3NO3S and a molecular weight of 303.35 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-1-amine.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-1-amine
PubChem CID62531255
Molecular FormulaC11H20F3NO3S
Molecular Weight303.35 g/mol
Exact Mass303.11
IUPAC Name2-(1,1-dioxothiolan-3-yl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-1-amine
SMILESCNCC(CCOCC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H20F3NO3S/c1-15-6-9(2-4-18-8-11(12,13)14)10-3-5-19(16,17)7-10/h9-10,15H,2-8H2,1H3
InChIKeyMVNFIUVQLRNIPE-UHFFFAOYSA-N
XLogP1.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 51.23
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-(1,1-dioxothiolan-3-yl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-1-amine?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-1-amine (CID 62531255) is 2-(1,1-dioxothiolan-3-yl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-1-amine.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-1-amine?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-1-amine is CNCC(CCOCC(F)(F)F)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-1-amine?
The InChIKey is MVNFIUVQLRNIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3NO3S/c1-15-6-9(2-4-18-8-11(12,13)14)10-3-5-19(16,17)7-10/h9-10,15H,2-8H2,1H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-1-amine?
2-(1,1-dioxothiolan-3-yl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-1-amine has a molecular weight of 303.35 g/mol, XLogP of 1.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-1-amine is sourced from PubChem (CID 62531255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).