2-(3-bromo-5-fluorophenyl)-N-ethyl-1-(3-iodophenyl)ethanamine

C16H16BrFIN — CID 105015717

IUPAC2-(3-bromo-5-fluorophenyl)-N-ethyl-1-(3-iodophenyl)ethanamine
SMILESCCNC(Cc1cc(F)cc(Br)c1)c1cccc(I)c1
InChIInChI=1S/C16H16BrFIN/c1-2-20-16(12-4-3-5-15(19)9-12)8-11-6-13(17)10-14(18)7-11/h3-7,9-10,16,20H,2,8H2,1H3
InChIKeyFIHRFOMKDSVSMI-UHFFFAOYSA-N
MW448.12 g/mol
LogP5.09
Rot. Bonds5

About 2-(3-bromo-5-fluorophenyl)-N-ethyl-1-(3-iodophenyl)ethanamine

2-(3-bromo-5-fluorophenyl)-N-ethyl-1-(3-iodophenyl)ethanamine (PubChem CID 105015717) has the molecular formula C16H16BrFIN and a molecular weight of 448.12 g/mol. Its IUPAC name is 2-(3-bromo-5-fluorophenyl)-N-ethyl-1-(3-iodophenyl)ethanamine.

Molecular Properties

Compound Name2-(3-bromo-5-fluorophenyl)-N-ethyl-1-(3-iodophenyl)ethanamine
PubChem CID105015717
Molecular FormulaC16H16BrFIN
Molecular Weight448.12 g/mol
Exact Mass446.95
IUPAC Name2-(3-bromo-5-fluorophenyl)-N-ethyl-1-(3-iodophenyl)ethanamine
SMILESCCNC(Cc1cc(F)cc(Br)c1)c1cccc(I)c1
InChIInChI=1S/C16H16BrFIN/c1-2-20-16(12-4-3-5-15(19)9-12)8-11-6-13(17)10-14(18)7-11/h3-7,9-10,16,20H,2,8H2,1H3
InChIKeyFIHRFOMKDSVSMI-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

N-[2-(3-bromo-5-fluorophenyl)-1-(3-iodophenyl)ethyl]propan-1-amine
CID 105015509
2-(3-bromo-5-fluorophenyl)-N-ethyl-1-(3-fluorophenyl)ethanamine
CID 79702815
2-(3-bromo-5-fluorophenyl)-1-(3-iodophenyl)-N-methylethanamine
CID 105015718
2-(3-bromo-5-fluorophenyl)-N-ethyl-1-pyridin-3-ylethanamine
CID 79709118
1-(3-bromo-5-fluorophenyl)-N-ethyl-2-(4-iodophenyl)ethanamine
CID 66426048
2-(3-bromo-5-fluorophenyl)-N-ethyl-1-pyridin-4-ylethanamine
CID 79709365
2-(3-bromo-5-fluorophenyl)-1-(3-chloro-4-methylphenyl)-N-ethylethanamine
CID 105015730
N-ethyl-2-(3-fluoro-4-methoxyphenyl)-1-(3-iodophenyl)ethanamine
CID 115829862
2-(3,4-dichlorophenyl)-N-ethyl-1-(3-iodophenyl)ethanamine
CID 63528155
2-(3-bromo-5-fluorophenyl)-1-(3-chloro-5-methylphenyl)-N-ethylethanamine
CID 105015428
1-(4-bromo-3-fluorophenyl)-2-(3,5-difluorophenyl)-N-ethylethanamine
CID 105412447
1-(3-bromo-5-fluorophenyl)-N-ethyl-3-(3-fluorophenyl)propan-2-amine
CID 79699790

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-fluorophenyl)-N-ethyl-1-(3-iodophenyl)ethanamine?
The IUPAC name of 2-(3-bromo-5-fluorophenyl)-N-ethyl-1-(3-iodophenyl)ethanamine (CID 105015717) is 2-(3-bromo-5-fluorophenyl)-N-ethyl-1-(3-iodophenyl)ethanamine.
What is the SMILES notation for 2-(3-bromo-5-fluorophenyl)-N-ethyl-1-(3-iodophenyl)ethanamine?
The canonical SMILES for 2-(3-bromo-5-fluorophenyl)-N-ethyl-1-(3-iodophenyl)ethanamine is CCNC(Cc1cc(F)cc(Br)c1)c1cccc(I)c1.
What is the InChIKey of 2-(3-bromo-5-fluorophenyl)-N-ethyl-1-(3-iodophenyl)ethanamine?
The InChIKey is FIHRFOMKDSVSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFIN/c1-2-20-16(12-4-3-5-15(19)9-12)8-11-6-13(17)10-14(18)7-11/h3-7,9-10,16,20H,2,8H2,1H3.
What are the key properties of 2-(3-bromo-5-fluorophenyl)-N-ethyl-1-(3-iodophenyl)ethanamine?
2-(3-bromo-5-fluorophenyl)-N-ethyl-1-(3-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-(3-bromo-5-fluorophenyl)-N-ethyl-1-(3-iodophenyl)ethanamine is sourced from PubChem (CID 105015717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).