6-fluoro-1,1-dioxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-thiochromen-4-amine

C11H11F4NO2S — CID 43440248

IUPAC6-fluoro-1,1-dioxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESO=S1(=O)CCC(NCC(F)(F)F)c2cc(F)ccc21
InChIInChI=1S/C11H11F4NO2S/c12-7-1-2-10-8(5-7)9(3-4-19(10,17)18)16-6-11(13,14)15/h1-2,5,9,16H,3-4,6H2
InChIKeyQFQPKDBNKCIMBG-UHFFFAOYSA-N
MW297.27 g/mol
LogP2.20
Rot. Bonds2

About 6-fluoro-1,1-dioxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-thiochromen-4-amine

6-fluoro-1,1-dioxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 43440248) has the molecular formula C11H11F4NO2S and a molecular weight of 297.27 g/mol. Its IUPAC name is 6-fluoro-1,1-dioxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name6-fluoro-1,1-dioxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID43440248
Molecular FormulaC11H11F4NO2S
Molecular Weight297.27 g/mol
Exact Mass297.04
IUPAC Name6-fluoro-1,1-dioxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESO=S1(=O)CCC(NCC(F)(F)F)c2cc(F)ccc21
InChIInChI=1S/C11H11F4NO2S/c12-7-1-2-10-8(5-7)9(3-4-19(10,17)18)16-6-11(13,14)15/h1-2,5,9,16H,3-4,6H2
InChIKeyQFQPKDBNKCIMBG-UHFFFAOYSA-N
XLogP2.20
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-fluoro-1,1-dioxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-thiochromen-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1,1-dioxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 6-fluoro-1,1-dioxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-thiochromen-4-amine (CID 43440248) is 6-fluoro-1,1-dioxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 6-fluoro-1,1-dioxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 6-fluoro-1,1-dioxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-thiochromen-4-amine is O=S1(=O)CCC(NCC(F)(F)F)c2cc(F)ccc21.
What is the InChIKey of 6-fluoro-1,1-dioxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is QFQPKDBNKCIMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F4NO2S/c12-7-1-2-10-8(5-7)9(3-4-19(10,17)18)16-6-11(13,14)15/h1-2,5,9,16H,3-4,6H2.
What are the key properties of 6-fluoro-1,1-dioxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-thiochromen-4-amine?
6-fluoro-1,1-dioxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 297.27 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1,1-dioxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 43440248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).