3-(2-bromo-5-fluorophenoxy)-N,N-dimethyl-3-thiophen-2-ylpropan-1-amine;2-(trimethyl-λ4-sulfanyl)ethyl formate

C21H31BrFNO3S2 — CID 153332295

IUPAC3-(2-bromo-5-fluorophenoxy)-N,N-dimethyl-3-thiophen-2-ylpropan-1-amine;2-(trimethyl-λ4-sulfanyl)ethyl formate
SMILESCN(C)CCC(Oc1cc(F)ccc1Br)c1cccs1.CS(C)(C)CCOC=O
InChIInChI=1S/C15H17BrFNOS.C6H14O2S/c1-18(2)8-7-13(15-4-3-9-20-15)19-14-10-11(17)5-6-12(14)16;1-9(2,3)5-4-8-6-7/h3-6,9-10,13H,7-8H2,1-2H3;6H,4-5H2,1-3H3
InChIKeyAFRZBUKNCCAUPY-UHFFFAOYSA-N
MW508.52 g/mol
LogP5.57
Rot. Bonds10

About 3-(2-bromo-5-fluorophenoxy)-N,N-dimethyl-3-thiophen-2-ylpropan-1-amine;2-(trimethyl-λ4-sulfanyl)ethyl formate

3-(2-bromo-5-fluorophenoxy)-N,N-dimethyl-3-thiophen-2-ylpropan-1-amine;2-(trimethyl-λ4-sulfanyl)ethyl formate (PubChem CID 153332295) has the molecular formula C21H31BrFNO3S2 and a molecular weight of 508.52 g/mol. Its IUPAC name is 3-(2-bromo-5-fluorophenoxy)-N,N-dimethyl-3-thiophen-2-ylpropan-1-amine;2-(trimethyl-λ4-sulfanyl)ethyl formate.

Molecular Properties

Compound Name3-(2-bromo-5-fluorophenoxy)-N,N-dimethyl-3-thiophen-2-ylpropan-1-amine;2-(trimethyl-λ4-sulfanyl)ethyl formate
PubChem CID153332295
Molecular FormulaC21H31BrFNO3S2
Molecular Weight508.52 g/mol
Exact Mass507.09
IUPAC Name3-(2-bromo-5-fluorophenoxy)-N,N-dimethyl-3-thiophen-2-ylpropan-1-amine;2-(trimethyl-λ4-sulfanyl)ethyl formate
SMILESCN(C)CCC(Oc1cc(F)ccc1Br)c1cccs1.CS(C)(C)CCOC=O
InChIInChI=1S/C15H17BrFNOS.C6H14O2S/c1-18(2)8-7-13(15-4-3-9-20-15)19-14-10-11(17)5-6-12(14)16;1-9(2,3)5-4-8-6-7/h3-6,9-10,13H,7-8H2,1-2H3;6H,4-5H2,1-3H3
InChIKeyAFRZBUKNCCAUPY-UHFFFAOYSA-N
XLogP5.57
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.52
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-fluorophenoxy)-N,N-dimethyl-3-thiophen-2-ylpropan-1-amine;2-(trimethyl-λ4-sulfanyl)ethyl formate?
The IUPAC name of 3-(2-bromo-5-fluorophenoxy)-N,N-dimethyl-3-thiophen-2-ylpropan-1-amine;2-(trimethyl-λ4-sulfanyl)ethyl formate (CID 153332295) is 3-(2-bromo-5-fluorophenoxy)-N,N-dimethyl-3-thiophen-2-ylpropan-1-amine;2-(trimethyl-λ4-sulfanyl)ethyl formate.
What is the SMILES notation for 3-(2-bromo-5-fluorophenoxy)-N,N-dimethyl-3-thiophen-2-ylpropan-1-amine;2-(trimethyl-λ4-sulfanyl)ethyl formate?
The canonical SMILES for 3-(2-bromo-5-fluorophenoxy)-N,N-dimethyl-3-thiophen-2-ylpropan-1-amine;2-(trimethyl-λ4-sulfanyl)ethyl formate is CN(C)CCC(Oc1cc(F)ccc1Br)c1cccs1.CS(C)(C)CCOC=O.
What is the InChIKey of 3-(2-bromo-5-fluorophenoxy)-N,N-dimethyl-3-thiophen-2-ylpropan-1-amine;2-(trimethyl-λ4-sulfanyl)ethyl formate?
The InChIKey is AFRZBUKNCCAUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFNOS.C6H14O2S/c1-18(2)8-7-13(15-4-3-9-20-15)19-14-10-11(17)5-6-12(14)16;1-9(2,3)5-4-8-6-7/h3-6,9-10,13H,7-8H2,1-2H3;6H,4-5H2,1-3H3.
What are the key properties of 3-(2-bromo-5-fluorophenoxy)-N,N-dimethyl-3-thiophen-2-ylpropan-1-amine;2-(trimethyl-λ4-sulfanyl)ethyl formate?
3-(2-bromo-5-fluorophenoxy)-N,N-dimethyl-3-thiophen-2-ylpropan-1-amine;2-(trimethyl-λ4-sulfanyl)ethyl formate has a molecular weight of 508.52 g/mol, XLogP of 5.57, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-fluorophenoxy)-N,N-dimethyl-3-thiophen-2-ylpropan-1-amine;2-(trimethyl-λ4-sulfanyl)ethyl formate is sourced from PubChem (CID 153332295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).