3-[[3-methyl-2-(2,2,2-trifluoroethoxymethyl)-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine

C21H23F3N2O3 — CID 22614962

IUPAC3-[[3-methyl-2-(2,2,2-trifluoroethoxymethyl)-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine
SMILESCc1c(COCC(F)(F)F)oc2cccc(OCCCNCc3cccnc3)c12
InChIInChI=1S/C21H23F3N2O3/c1-15-19(13-27-14-21(22,23)24)29-18-7-2-6-17(20(15)18)28-10-4-9-26-12-16-5-3-8-25-11-16/h2-3,5-8,11,26H,4,9-10,12-14H2,1H3
InChIKeyKSVSTWISXHSZMM-UHFFFAOYSA-N
MW408.42 g/mol
LogP4.77
Rot. Bonds10

About 3-[[3-methyl-2-(2,2,2-trifluoroethoxymethyl)-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine

3-[[3-methyl-2-(2,2,2-trifluoroethoxymethyl)-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine (PubChem CID 22614962) has the molecular formula C21H23F3N2O3 and a molecular weight of 408.42 g/mol. Its IUPAC name is 3-[[3-methyl-2-(2,2,2-trifluoroethoxymethyl)-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name3-[[3-methyl-2-(2,2,2-trifluoroethoxymethyl)-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine
PubChem CID22614962
Molecular FormulaC21H23F3N2O3
Molecular Weight408.42 g/mol
Exact Mass408.17
IUPAC Name3-[[3-methyl-2-(2,2,2-trifluoroethoxymethyl)-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine
SMILESCc1c(COCC(F)(F)F)oc2cccc(OCCCNCc3cccnc3)c12
InChIInChI=1S/C21H23F3N2O3/c1-15-19(13-27-14-21(22,23)24)29-18-7-2-6-17(20(15)18)28-10-4-9-26-12-16-5-3-8-25-11-16/h2-3,5-8,11,26H,4,9-10,12-14H2,1H3
InChIKeyKSVSTWISXHSZMM-UHFFFAOYSA-N
XLogP4.77
TPSA56.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[[3-methyl-2-(2,2,2-trifluoroethoxymethyl)-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine?
The IUPAC name of 3-[[3-methyl-2-(2,2,2-trifluoroethoxymethyl)-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine (CID 22614962) is 3-[[3-methyl-2-(2,2,2-trifluoroethoxymethyl)-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine.
What is the SMILES notation for 3-[[3-methyl-2-(2,2,2-trifluoroethoxymethyl)-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine?
The canonical SMILES for 3-[[3-methyl-2-(2,2,2-trifluoroethoxymethyl)-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine is Cc1c(COCC(F)(F)F)oc2cccc(OCCCNCc3cccnc3)c12.
What is the InChIKey of 3-[[3-methyl-2-(2,2,2-trifluoroethoxymethyl)-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine?
The InChIKey is KSVSTWISXHSZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O3/c1-15-19(13-27-14-21(22,23)24)29-18-7-2-6-17(20(15)18)28-10-4-9-26-12-16-5-3-8-25-11-16/h2-3,5-8,11,26H,4,9-10,12-14H2,1H3.
What are the key properties of 3-[[3-methyl-2-(2,2,2-trifluoroethoxymethyl)-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine?
3-[[3-methyl-2-(2,2,2-trifluoroethoxymethyl)-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine has a molecular weight of 408.42 g/mol, XLogP of 4.77, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-methyl-2-(2,2,2-trifluoroethoxymethyl)-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine is sourced from PubChem (CID 22614962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).