4-(4-bromo-3-fluorophenoxy)-2-ethoxybutan-1-amine

C12H17BrFNO2 — CID 65203796

IUPAC4-(4-bromo-3-fluorophenoxy)-2-ethoxybutan-1-amine
SMILESCCOC(CN)CCOc1ccc(Br)c(F)c1
InChIInChI=1S/C12H17BrFNO2/c1-2-16-10(8-15)5-6-17-9-3-4-11(13)12(14)7-9/h3-4,7,10H,2,5-6,8,15H2,1H3
InChIKeyOWRAPWGVTFHCLA-UHFFFAOYSA-N
MW306.18 g/mol
LogP2.72
Rot. Bonds7

About 4-(4-bromo-3-fluorophenoxy)-2-ethoxybutan-1-amine

4-(4-bromo-3-fluorophenoxy)-2-ethoxybutan-1-amine (PubChem CID 65203796) has the molecular formula C12H17BrFNO2 and a molecular weight of 306.18 g/mol. Its IUPAC name is 4-(4-bromo-3-fluorophenoxy)-2-ethoxybutan-1-amine.

Molecular Properties

Compound Name4-(4-bromo-3-fluorophenoxy)-2-ethoxybutan-1-amine
PubChem CID65203796
Molecular FormulaC12H17BrFNO2
Molecular Weight306.18 g/mol
Exact Mass305.04
IUPAC Name4-(4-bromo-3-fluorophenoxy)-2-ethoxybutan-1-amine
SMILESCCOC(CN)CCOc1ccc(Br)c(F)c1
InChIInChI=1S/C12H17BrFNO2/c1-2-16-10(8-15)5-6-17-9-3-4-11(13)12(14)7-9/h3-4,7,10H,2,5-6,8,15H2,1H3
InChIKeyOWRAPWGVTFHCLA-UHFFFAOYSA-N
XLogP2.72
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.18
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-fluorophenoxy)-2-ethoxybutan-1-amine?
The IUPAC name of 4-(4-bromo-3-fluorophenoxy)-2-ethoxybutan-1-amine (CID 65203796) is 4-(4-bromo-3-fluorophenoxy)-2-ethoxybutan-1-amine.
What is the SMILES notation for 4-(4-bromo-3-fluorophenoxy)-2-ethoxybutan-1-amine?
The canonical SMILES for 4-(4-bromo-3-fluorophenoxy)-2-ethoxybutan-1-amine is CCOC(CN)CCOc1ccc(Br)c(F)c1.
What is the InChIKey of 4-(4-bromo-3-fluorophenoxy)-2-ethoxybutan-1-amine?
The InChIKey is OWRAPWGVTFHCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFNO2/c1-2-16-10(8-15)5-6-17-9-3-4-11(13)12(14)7-9/h3-4,7,10H,2,5-6,8,15H2,1H3.
What are the key properties of 4-(4-bromo-3-fluorophenoxy)-2-ethoxybutan-1-amine?
4-(4-bromo-3-fluorophenoxy)-2-ethoxybutan-1-amine has a molecular weight of 306.18 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-fluorophenoxy)-2-ethoxybutan-1-amine is sourced from PubChem (CID 65203796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).