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

C16H16BrFIN — CID 115843076

IUPAC2-(2-bromo-4-fluorophenyl)-N-ethyl-1-(4-iodophenyl)ethanamine
SMILESCCNC(Cc1ccc(F)cc1Br)c1ccc(I)cc1
InChIInChI=1S/C16H16BrFIN/c1-2-20-16(11-4-7-14(19)8-5-11)9-12-3-6-13(18)10-15(12)17/h3-8,10,16,20H,2,9H2,1H3
InChIKeyGFTDTJLNRYRJPU-UHFFFAOYSA-N
MW448.12 g/mol
LogP5.09
Rot. Bonds5

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

2-(2-bromo-4-fluorophenyl)-N-ethyl-1-(4-iodophenyl)ethanamine (PubChem CID 115843076) has the molecular formula C16H16BrFIN and a molecular weight of 448.12 g/mol. Its IUPAC name is 2-(2-bromo-4-fluorophenyl)-N-ethyl-1-(4-iodophenyl)ethanamine.

Molecular Properties

Compound Name2-(2-bromo-4-fluorophenyl)-N-ethyl-1-(4-iodophenyl)ethanamine
PubChem CID115843076
Molecular FormulaC16H16BrFIN
Molecular Weight448.12 g/mol
Exact Mass446.95
IUPAC Name2-(2-bromo-4-fluorophenyl)-N-ethyl-1-(4-iodophenyl)ethanamine
SMILESCCNC(Cc1ccc(F)cc1Br)c1ccc(I)cc1
InChIInChI=1S/C16H16BrFIN/c1-2-20-16(11-4-7-14(19)8-5-11)9-12-3-6-13(18)10-15(12)17/h3-8,10,16,20H,2,9H2,1H3
InChIKeyGFTDTJLNRYRJPU-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-(2-bromo-4-fluorophenyl)-1-(4-chlorophenyl)-N-ethylethanamine
CID 63414075
N-ethyl-2-(5-fluoro-2-methylphenyl)-1-(4-iodophenyl)ethanamine
CID 105377055
2-(2-chloro-5-fluorophenyl)-N-ethyl-1-(4-iodophenyl)ethanamine
CID 102622580
2-(2-bromo-4-fluorophenyl)-1-(3-chloro-4-methylphenyl)-N-ethylethanamine
CID 115843296
2-(2-bromo-4-fluorophenyl)-1-(2-bromo-5-fluorophenyl)-N-ethylethanamine
CID 115843155
N-[2-(2-bromo-5-fluorophenyl)-1-(4-iodophenyl)ethyl]propan-1-amine
CID 115843853
2-(5-bromo-2-fluorophenyl)-N-ethyl-1-(4-iodophenyl)ethanamine
CID 115839245
2-(2-bromo-4-fluorophenyl)-1-(2,5-difluorophenyl)-N-ethylethanamine
CID 63673611
N-[2-(2-bromo-4-fluorophenyl)-1-phenylethyl]propan-1-amine
CID 63413016
4-(2-bromo-4-fluorophenyl)-N-ethyl-1-phenylbutan-1-amine
CID 64501827
2-(2-bromo-4-fluorophenyl)-1-(3-bromo-2-methylphenyl)-N-ethylethanamine
CID 115843094
2-(2,4-difluorophenyl)-N-ethyl-1-(4-methylphenyl)ethanamine
CID 62196079

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-fluorophenyl)-N-ethyl-1-(4-iodophenyl)ethanamine?
The IUPAC name of 2-(2-bromo-4-fluorophenyl)-N-ethyl-1-(4-iodophenyl)ethanamine (CID 115843076) is 2-(2-bromo-4-fluorophenyl)-N-ethyl-1-(4-iodophenyl)ethanamine.
What is the SMILES notation for 2-(2-bromo-4-fluorophenyl)-N-ethyl-1-(4-iodophenyl)ethanamine?
The canonical SMILES for 2-(2-bromo-4-fluorophenyl)-N-ethyl-1-(4-iodophenyl)ethanamine is CCNC(Cc1ccc(F)cc1Br)c1ccc(I)cc1.
What is the InChIKey of 2-(2-bromo-4-fluorophenyl)-N-ethyl-1-(4-iodophenyl)ethanamine?
The InChIKey is GFTDTJLNRYRJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFIN/c1-2-20-16(11-4-7-14(19)8-5-11)9-12-3-6-13(18)10-15(12)17/h3-8,10,16,20H,2,9H2,1H3.
What are the key properties of 2-(2-bromo-4-fluorophenyl)-N-ethyl-1-(4-iodophenyl)ethanamine?
2-(2-bromo-4-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-(2-bromo-4-fluorophenyl)-N-ethyl-1-(4-iodophenyl)ethanamine is sourced from PubChem (CID 115843076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).