2-(3-bromo-4-fluorophenyl)-1-(1,4-oxathian-2-yl)ethanamine

C12H15BrFNOS — CID 79963811

IUPAC2-(3-bromo-4-fluorophenyl)-1-(1,4-oxathian-2-yl)ethanamine
SMILESNC(Cc1ccc(F)c(Br)c1)C1CSCCO1
InChIInChI=1S/C12H15BrFNOS/c13-9-5-8(1-2-10(9)14)6-11(15)12-7-17-4-3-16-12/h1-2,5,11-12H,3-4,6-7,15H2
InChIKeyXQIXRNWVXXXCJU-UHFFFAOYSA-N
MW320.23 g/mol
LogP2.59
Rot. Bonds3

About 2-(3-bromo-4-fluorophenyl)-1-(1,4-oxathian-2-yl)ethanamine

2-(3-bromo-4-fluorophenyl)-1-(1,4-oxathian-2-yl)ethanamine (PubChem CID 79963811) has the molecular formula C12H15BrFNOS and a molecular weight of 320.23 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-1-(1,4-oxathian-2-yl)ethanamine.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)-1-(1,4-oxathian-2-yl)ethanamine
PubChem CID79963811
Molecular FormulaC12H15BrFNOS
Molecular Weight320.23 g/mol
Exact Mass319.00
IUPAC Name2-(3-bromo-4-fluorophenyl)-1-(1,4-oxathian-2-yl)ethanamine
SMILESNC(Cc1ccc(F)c(Br)c1)C1CSCCO1
InChIInChI=1S/C12H15BrFNOS/c13-9-5-8(1-2-10(9)14)6-11(15)12-7-17-4-3-16-12/h1-2,5,11-12H,3-4,6-7,15H2
InChIKeyXQIXRNWVXXXCJU-UHFFFAOYSA-N
XLogP2.59
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromo-4-fluorophenyl)-1-(4-propan-2-ylmorpholin-2-yl)ethanamine
CID 79663557
1-(1,4-oxathian-2-yl)-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 79962815
2-(3-bromo-4-fluorophenyl)-1-(5-methyloxolan-3-yl)ethanamine
CID 115819109
2-(3-bromo-4-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanamine
CID 65352808
2-(3-chloro-4-fluorophenyl)-N-methyl-1-(1,4-oxathian-2-yl)ethanamine
CID 103040293
2-(3-bromo-4-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanamine
CID 105111247
2-(3-bromo-4-fluorophenyl)-1-(2,3-dihydro-1H-inden-2-yl)ethanamine
CID 65412077
2-(3-bromophenyl)-1-(1,4-oxathian-2-yl)ethanol
CID 79963285
2-(2-methylphenyl)-1-(1,4-oxathian-2-yl)ethanamine
CID 79963416
2-(3-bromo-4-fluorophenyl)-1-(2,3-dihydro-1-benzothiophen-2-yl)ethanamine
CID 105111246
2-(2,3-dihydro-1H-inden-5-yl)-1-(1,4-oxathian-2-yl)ethanol
CID 79962796
2-(4-chloro-3-fluorophenyl)-N-ethyl-1-(1,4-oxathian-2-yl)ethanamine
CID 107884975

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenyl)-1-(1,4-oxathian-2-yl)ethanamine?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)-1-(1,4-oxathian-2-yl)ethanamine (CID 79963811) is 2-(3-bromo-4-fluorophenyl)-1-(1,4-oxathian-2-yl)ethanamine.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)-1-(1,4-oxathian-2-yl)ethanamine?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)-1-(1,4-oxathian-2-yl)ethanamine is NC(Cc1ccc(F)c(Br)c1)C1CSCCO1.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-1-(1,4-oxathian-2-yl)ethanamine?
The InChIKey is XQIXRNWVXXXCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNOS/c13-9-5-8(1-2-10(9)14)6-11(15)12-7-17-4-3-16-12/h1-2,5,11-12H,3-4,6-7,15H2.
What are the key properties of 2-(3-bromo-4-fluorophenyl)-1-(1,4-oxathian-2-yl)ethanamine?
2-(3-bromo-4-fluorophenyl)-1-(1,4-oxathian-2-yl)ethanamine has a molecular weight of 320.23 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenyl)-1-(1,4-oxathian-2-yl)ethanamine is sourced from PubChem (CID 79963811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).