1-(1,1-dioxothiolan-3-yl)-4,4,4-trifluoro-N-propylbutan-1-amine

C11H20F3NO2S — CID 115336935

IUPAC1-(1,1-dioxothiolan-3-yl)-4,4,4-trifluoro-N-propylbutan-1-amine
SMILESCCCNC(CCC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H20F3NO2S/c1-2-6-15-10(3-5-11(12,13)14)9-4-7-18(16,17)8-9/h9-10,15H,2-8H2,1H3
InChIKeyNNVLEAFFSHABCI-UHFFFAOYSA-N
MW287.35 g/mol
LogP2.13
Rot. Bonds6

About 1-(1,1-dioxothiolan-3-yl)-4,4,4-trifluoro-N-propylbutan-1-amine

1-(1,1-dioxothiolan-3-yl)-4,4,4-trifluoro-N-propylbutan-1-amine (PubChem CID 115336935) has the molecular formula C11H20F3NO2S and a molecular weight of 287.35 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-4,4,4-trifluoro-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-4,4,4-trifluoro-N-propylbutan-1-amine
PubChem CID115336935
Molecular FormulaC11H20F3NO2S
Molecular Weight287.35 g/mol
Exact Mass287.12
IUPAC Name1-(1,1-dioxothiolan-3-yl)-4,4,4-trifluoro-N-propylbutan-1-amine
SMILESCCCNC(CCC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H20F3NO2S/c1-2-6-15-10(3-5-11(12,13)14)9-4-7-18(16,17)8-9/h9-10,15H,2-8H2,1H3
InChIKeyNNVLEAFFSHABCI-UHFFFAOYSA-N
XLogP2.13
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-4,4,4-trifluoro-N-propylbutan-1-amine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-4,4,4-trifluoro-N-propylbutan-1-amine (CID 115336935) is 1-(1,1-dioxothiolan-3-yl)-4,4,4-trifluoro-N-propylbutan-1-amine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-4,4,4-trifluoro-N-propylbutan-1-amine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-4,4,4-trifluoro-N-propylbutan-1-amine is CCCNC(CCC(F)(F)F)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-4,4,4-trifluoro-N-propylbutan-1-amine?
The InChIKey is NNVLEAFFSHABCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3NO2S/c1-2-6-15-10(3-5-11(12,13)14)9-4-7-18(16,17)8-9/h9-10,15H,2-8H2,1H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-4,4,4-trifluoro-N-propylbutan-1-amine?
1-(1,1-dioxothiolan-3-yl)-4,4,4-trifluoro-N-propylbutan-1-amine has a molecular weight of 287.35 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-4,4,4-trifluoro-N-propylbutan-1-amine is sourced from PubChem (CID 115336935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).