2-(3-bromo-4-fluorophenoxy)-2-(3-methylthiophen-2-yl)ethanamine

C13H13BrFNOS — CID 83231873

IUPAC2-(3-bromo-4-fluorophenoxy)-2-(3-methylthiophen-2-yl)ethanamine
SMILESCc1ccsc1C(CN)Oc1ccc(F)c(Br)c1
InChIInChI=1S/C13H13BrFNOS/c1-8-4-5-18-13(8)12(7-16)17-9-2-3-11(15)10(14)6-9/h2-6,12H,7,16H2,1H3
InChIKeyAGGIALGWPKQRLZ-UHFFFAOYSA-N
MW330.22 g/mol
LogP4.04
Rot. Bonds4

About 2-(3-bromo-4-fluorophenoxy)-2-(3-methylthiophen-2-yl)ethanamine

2-(3-bromo-4-fluorophenoxy)-2-(3-methylthiophen-2-yl)ethanamine (PubChem CID 83231873) has the molecular formula C13H13BrFNOS and a molecular weight of 330.22 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenoxy)-2-(3-methylthiophen-2-yl)ethanamine.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenoxy)-2-(3-methylthiophen-2-yl)ethanamine
PubChem CID83231873
Molecular FormulaC13H13BrFNOS
Molecular Weight330.22 g/mol
Exact Mass328.99
IUPAC Name2-(3-bromo-4-fluorophenoxy)-2-(3-methylthiophen-2-yl)ethanamine
SMILESCc1ccsc1C(CN)Oc1ccc(F)c(Br)c1
InChIInChI=1S/C13H13BrFNOS/c1-8-4-5-18-13(8)12(7-16)17-9-2-3-11(15)10(14)6-9/h2-6,12H,7,16H2,1H3
InChIKeyAGGIALGWPKQRLZ-UHFFFAOYSA-N
XLogP4.04
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bromo-4-methoxyphenoxy)-2-(3-methylthiophen-2-yl)ethanamine
CID 104706707
2-(3-bromo-4-fluorophenoxy)-2-(3-methylphenyl)ethanamine
CID 83233344
2-(3-bromo-4-fluorophenoxy)-2-pyridin-4-ylethanamine
CID 83232517
2-(3-bromo-4-fluorophenoxy)-2-(3-fluorophenyl)ethanamine
CID 83232351
(3-bromo-4-fluorophenyl)-(3-methylthiophen-2-yl)methanol
CID 79747205
2-(4-bromo-3-methylphenoxy)-2-(4-fluorophenyl)ethanamine
CID 83133763
2-(4-bromo-3-methylphenoxy)-2-(4-chlorophenyl)ethanamine
CID 83133250
2-(4-bromo-3-fluorophenoxy)-2-(5-methylthiophen-2-yl)ethanamine
CID 65204033
2-cyclobutyloxy-2-(3-methylthiophen-2-yl)ethanamine
CID 62115425
2-(3-bromo-2,6-difluorophenyl)-1-(3-methylthiophen-2-yl)ethanamine
CID 106274016
2-(4-chlorophenyl)-2-(3-fluoro-4-methylphenoxy)ethanamine
CID 107168741
2-(4-bromo-3-fluorophenoxy)-2-thiophen-3-ylethanamine
CID 65203482

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenoxy)-2-(3-methylthiophen-2-yl)ethanamine?
The IUPAC name of 2-(3-bromo-4-fluorophenoxy)-2-(3-methylthiophen-2-yl)ethanamine (CID 83231873) is 2-(3-bromo-4-fluorophenoxy)-2-(3-methylthiophen-2-yl)ethanamine.
What is the SMILES notation for 2-(3-bromo-4-fluorophenoxy)-2-(3-methylthiophen-2-yl)ethanamine?
The canonical SMILES for 2-(3-bromo-4-fluorophenoxy)-2-(3-methylthiophen-2-yl)ethanamine is Cc1ccsc1C(CN)Oc1ccc(F)c(Br)c1.
What is the InChIKey of 2-(3-bromo-4-fluorophenoxy)-2-(3-methylthiophen-2-yl)ethanamine?
The InChIKey is AGGIALGWPKQRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNOS/c1-8-4-5-18-13(8)12(7-16)17-9-2-3-11(15)10(14)6-9/h2-6,12H,7,16H2,1H3.
What are the key properties of 2-(3-bromo-4-fluorophenoxy)-2-(3-methylthiophen-2-yl)ethanamine?
2-(3-bromo-4-fluorophenoxy)-2-(3-methylthiophen-2-yl)ethanamine has a molecular weight of 330.22 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenoxy)-2-(3-methylthiophen-2-yl)ethanamine is sourced from PubChem (CID 83231873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).