1-[3-(4-bromo-2-fluorophenoxy)phenyl]-N-ethylethanamine

C16H17BrFNO — CID 79167955

IUPAC1-[3-(4-bromo-2-fluorophenoxy)phenyl]-N-ethylethanamine
SMILESCCNC(C)c1cccc(Oc2ccc(Br)cc2F)c1
InChIInChI=1S/C16H17BrFNO/c1-3-19-11(2)12-5-4-6-14(9-12)20-16-8-7-13(17)10-15(16)18/h4-11,19H,3H2,1-2H3
InChIKeyIALWAUBPLLLJAH-UHFFFAOYSA-N
MW338.22 g/mol
LogP5.05
Rot. Bonds5

About 1-[3-(4-bromo-2-fluorophenoxy)phenyl]-N-ethylethanamine

1-[3-(4-bromo-2-fluorophenoxy)phenyl]-N-ethylethanamine (PubChem CID 79167955) has the molecular formula C16H17BrFNO and a molecular weight of 338.22 g/mol. Its IUPAC name is 1-[3-(4-bromo-2-fluorophenoxy)phenyl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[3-(4-bromo-2-fluorophenoxy)phenyl]-N-ethylethanamine
PubChem CID79167955
Molecular FormulaC16H17BrFNO
Molecular Weight338.22 g/mol
Exact Mass337.05
IUPAC Name1-[3-(4-bromo-2-fluorophenoxy)phenyl]-N-ethylethanamine
SMILESCCNC(C)c1cccc(Oc2ccc(Br)cc2F)c1
InChIInChI=1S/C16H17BrFNO/c1-3-19-11(2)12-5-4-6-14(9-12)20-16-8-7-13(17)10-15(16)18/h4-11,19H,3H2,1-2H3
InChIKeyIALWAUBPLLLJAH-UHFFFAOYSA-N
XLogP5.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.22
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(2-bromo-4-chlorophenoxy)phenyl]-N-ethylethanamine
CID 79167858
1-[4-(4-bromo-2-fluorophenoxy)-3-chlorophenyl]-N-ethylethanamine
CID 63532281
1-[3-(3-bromo-5-fluorophenoxy)phenyl]-N-ethylethanamine
CID 81331400
1-[3-(3,4-difluorophenoxy)phenyl]-N-ethylethanamine
CID 79167388
1-[4-bromo-2-(3-fluorophenoxy)phenyl]-N-ethylethanamine
CID 82975645
1-[2-(3-bromophenoxy)-6-fluorophenyl]-N-ethylethanamine
CID 43285545
N-[1-[3-(4-bromo-2-chlorophenoxy)phenyl]ethyl]propan-1-amine
CID 79166444
N-[1-[3-(5-bromo-2-methylphenoxy)phenyl]ethyl]propan-1-amine
CID 107284781
1-[3-(2,5-dichlorophenoxy)phenyl]-N-ethylethanamine
CID 79170877
N-[1-[3-(2-fluorophenoxy)phenyl]ethyl]propan-1-amine
CID 79167760
N-ethyl-1-[3-(2-iodophenoxy)phenyl]ethanamine
CID 79167101
(1R)-N-[(4-bromo-2-fluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81376064

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-2-fluorophenoxy)phenyl]-N-ethylethanamine?
The IUPAC name of 1-[3-(4-bromo-2-fluorophenoxy)phenyl]-N-ethylethanamine (CID 79167955) is 1-[3-(4-bromo-2-fluorophenoxy)phenyl]-N-ethylethanamine.
What is the SMILES notation for 1-[3-(4-bromo-2-fluorophenoxy)phenyl]-N-ethylethanamine?
The canonical SMILES for 1-[3-(4-bromo-2-fluorophenoxy)phenyl]-N-ethylethanamine is CCNC(C)c1cccc(Oc2ccc(Br)cc2F)c1.
What is the InChIKey of 1-[3-(4-bromo-2-fluorophenoxy)phenyl]-N-ethylethanamine?
The InChIKey is IALWAUBPLLLJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO/c1-3-19-11(2)12-5-4-6-14(9-12)20-16-8-7-13(17)10-15(16)18/h4-11,19H,3H2,1-2H3.
What are the key properties of 1-[3-(4-bromo-2-fluorophenoxy)phenyl]-N-ethylethanamine?
1-[3-(4-bromo-2-fluorophenoxy)phenyl]-N-ethylethanamine has a molecular weight of 338.22 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-2-fluorophenoxy)phenyl]-N-ethylethanamine is sourced from PubChem (CID 79167955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).