2,2,2-trifluoro-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine

C21H19F3N2O2S — CID 71292921

IUPAC2,2,2-trifluoro-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine
SMILESFC(F)(F)CNCc1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1
InChIInChI=1S/C21H19F3N2O2S/c22-21(23,24)13-25-11-17-12-26-20(29-17)27-16-7-9-19-15(10-16)6-8-18(28-19)14-4-2-1-3-5-14/h1-5,7,9-10,12,18,25H,6,8,11,13H2
InChIKeyCUAAOVGNPUEZHW-UHFFFAOYSA-N
MW420.46 g/mol
LogP5.65
Rot. Bonds6

About 2,2,2-trifluoro-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine

2,2,2-trifluoro-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine (PubChem CID 71292921) has the molecular formula C21H19F3N2O2S and a molecular weight of 420.46 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine
PubChem CID71292921
Molecular FormulaC21H19F3N2O2S
Molecular Weight420.46 g/mol
Exact Mass420.11
IUPAC Name2,2,2-trifluoro-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine
SMILESFC(F)(F)CNCc1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1
InChIInChI=1S/C21H19F3N2O2S/c22-21(23,24)13-25-11-17-12-26-20(29-17)27-16-7-9-19-15(10-16)6-8-18(28-19)14-4-2-1-3-5-14/h1-5,7,9-10,12,18,25H,6,8,11,13H2
InChIKeyCUAAOVGNPUEZHW-UHFFFAOYSA-N
XLogP5.65
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.46
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine?
The IUPAC name of 2,2,2-trifluoro-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine (CID 71292921) is 2,2,2-trifluoro-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine.
What is the SMILES notation for 2,2,2-trifluoro-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine?
The canonical SMILES for 2,2,2-trifluoro-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine is FC(F)(F)CNCc1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1.
What is the InChIKey of 2,2,2-trifluoro-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine?
The InChIKey is CUAAOVGNPUEZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O2S/c22-21(23,24)13-25-11-17-12-26-20(29-17)27-16-7-9-19-15(10-16)6-8-18(28-19)14-4-2-1-3-5-14/h1-5,7,9-10,12,18,25H,6,8,11,13H2.
What are the key properties of 2,2,2-trifluoro-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine?
2,2,2-trifluoro-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine has a molecular weight of 420.46 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 71292921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).