N-(6,7-difluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine

C15H17F5N2O2S — CID 119034228

IUPACN-(6,7-difluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine
SMILESO=S1(=O)CCC(NC2CCN(CC(F)(F)F)C2)c2cc(F)c(F)cc21
InChIInChI=1S/C15H17F5N2O2S/c16-11-5-10-13(2-4-25(23,24)14(10)6-12(11)17)21-9-1-3-22(7-9)8-15(18,19)20/h5-6,9,13,21H,1-4,7-8H2
InChIKeyVGDHEJLEUFWCTL-UHFFFAOYSA-N
MW384.37 g/mol
LogP2.41
Rot. Bonds3

About N-(6,7-difluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine

N-(6,7-difluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine (PubChem CID 119034228) has the molecular formula C15H17F5N2O2S and a molecular weight of 384.37 g/mol. Its IUPAC name is N-(6,7-difluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine.

Molecular Properties

Compound NameN-(6,7-difluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine
PubChem CID119034228
Molecular FormulaC15H17F5N2O2S
Molecular Weight384.37 g/mol
Exact Mass384.09
IUPAC NameN-(6,7-difluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine
SMILESO=S1(=O)CCC(NC2CCN(CC(F)(F)F)C2)c2cc(F)c(F)cc21
InChIInChI=1S/C15H17F5N2O2S/c16-11-5-10-13(2-4-25(23,24)14(10)6-12(11)17)21-9-1-3-22(7-9)8-15(18,19)20/h5-6,9,13,21H,1-4,7-8H2
InChIKeyVGDHEJLEUFWCTL-UHFFFAOYSA-N
XLogP2.41
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.37
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(6,7-difluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine?
The IUPAC name of N-(6,7-difluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine (CID 119034228) is N-(6,7-difluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine.
What is the SMILES notation for N-(6,7-difluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine?
The canonical SMILES for N-(6,7-difluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine is O=S1(=O)CCC(NC2CCN(CC(F)(F)F)C2)c2cc(F)c(F)cc21.
What is the InChIKey of N-(6,7-difluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine?
The InChIKey is VGDHEJLEUFWCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F5N2O2S/c16-11-5-10-13(2-4-25(23,24)14(10)6-12(11)17)21-9-1-3-22(7-9)8-15(18,19)20/h5-6,9,13,21H,1-4,7-8H2.
What are the key properties of N-(6,7-difluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine?
N-(6,7-difluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine has a molecular weight of 384.37 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7-difluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine is sourced from PubChem (CID 119034228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).