2-(5-bromo-2-fluorophenyl)-N-ethyl-1-(4-iodophenyl)ethanamine

C16H16BrFIN — CID 115839245

IUPAC2-(5-bromo-2-fluorophenyl)-N-ethyl-1-(4-iodophenyl)ethanamine
SMILESCCNC(Cc1cc(Br)ccc1F)c1ccc(I)cc1
InChIInChI=1S/C16H16BrFIN/c1-2-20-16(11-3-6-14(19)7-4-11)10-12-9-13(17)5-8-15(12)18/h3-9,16,20H,2,10H2,1H3
InChIKeyVJLGPGIFDBKFIR-UHFFFAOYSA-N
MW448.12 g/mol
LogP5.09
Rot. Bonds5

About 2-(5-bromo-2-fluorophenyl)-N-ethyl-1-(4-iodophenyl)ethanamine

2-(5-bromo-2-fluorophenyl)-N-ethyl-1-(4-iodophenyl)ethanamine (PubChem CID 115839245) has the molecular formula C16H16BrFIN and a molecular weight of 448.12 g/mol. Its IUPAC name is 2-(5-bromo-2-fluorophenyl)-N-ethyl-1-(4-iodophenyl)ethanamine.

Molecular Properties

Compound Name2-(5-bromo-2-fluorophenyl)-N-ethyl-1-(4-iodophenyl)ethanamine
PubChem CID115839245
Molecular FormulaC16H16BrFIN
Molecular Weight448.12 g/mol
Exact Mass446.95
IUPAC Name2-(5-bromo-2-fluorophenyl)-N-ethyl-1-(4-iodophenyl)ethanamine
SMILESCCNC(Cc1cc(Br)ccc1F)c1ccc(I)cc1
InChIInChI=1S/C16H16BrFIN/c1-2-20-16(11-3-6-14(19)7-4-11)10-12-9-13(17)5-8-15(12)18/h3-9,16,20H,2,10H2,1H3
InChIKeyVJLGPGIFDBKFIR-UHFFFAOYSA-N
XLogP5.09
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.12
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(5-bromo-2-fluorophenyl)-N-ethyl-1-(4-methoxyphenyl)ethanamine
CID 62607697
2-(5-bromo-2-fluorophenyl)-N-ethyl-1-pyrimidin-5-ylethanamine
CID 102923349
2-(5-bromo-2-fluorophenyl)-1-(5-bromothiophen-3-yl)-N-ethylethanamine
CID 105131858
2-(5-bromo-2-fluorophenyl)-N-ethyl-1-thiophen-3-ylethanamine
CID 55095689
2-(2-bromo-4-fluorophenyl)-N-ethyl-1-(4-iodophenyl)ethanamine
CID 115843076
2-(5-bromo-2-fluorophenyl)-N-ethyl-1-(2-fluorophenyl)ethanamine
CID 63418096
2-(5-bromo-2-fluorophenyl)-1-(2,6-dichlorophenyl)-N-ethylethanamine
CID 115839138
2-(2,4-dichlorophenyl)-N-ethyl-1-(4-iodophenyl)ethanamine
CID 115839956
1-(4-bromo-3-methylphenyl)-2-(5-chloro-2-fluorophenyl)-N-ethylethanamine
CID 103053128
2-(5-bromo-2-fluorophenyl)-1-(2,5-dichlorophenyl)-N-ethylethanamine
CID 115839366
1-(5-bromo-2-fluorophenyl)-2-(5-chloro-2-fluorophenyl)-N-ethylethanamine
CID 103049207
N-ethyl-2-(5-fluoro-2-methylphenyl)-1-(4-iodophenyl)ethanamine
CID 105377055

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-fluorophenyl)-N-ethyl-1-(4-iodophenyl)ethanamine?
The IUPAC name of 2-(5-bromo-2-fluorophenyl)-N-ethyl-1-(4-iodophenyl)ethanamine (CID 115839245) is 2-(5-bromo-2-fluorophenyl)-N-ethyl-1-(4-iodophenyl)ethanamine.
What is the SMILES notation for 2-(5-bromo-2-fluorophenyl)-N-ethyl-1-(4-iodophenyl)ethanamine?
The canonical SMILES for 2-(5-bromo-2-fluorophenyl)-N-ethyl-1-(4-iodophenyl)ethanamine is CCNC(Cc1cc(Br)ccc1F)c1ccc(I)cc1.
What is the InChIKey of 2-(5-bromo-2-fluorophenyl)-N-ethyl-1-(4-iodophenyl)ethanamine?
The InChIKey is VJLGPGIFDBKFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFIN/c1-2-20-16(11-3-6-14(19)7-4-11)10-12-9-13(17)5-8-15(12)18/h3-9,16,20H,2,10H2,1H3.
What are the key properties of 2-(5-bromo-2-fluorophenyl)-N-ethyl-1-(4-iodophenyl)ethanamine?
2-(5-bromo-2-fluorophenyl)-N-ethyl-1-(4-iodophenyl)ethanamine has a molecular weight of 448.12 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-fluorophenyl)-N-ethyl-1-(4-iodophenyl)ethanamine is sourced from PubChem (CID 115839245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).