3-bromo-N-[1-(5-fluoro-3-pyridinyl)ethyl]-4-iodoaniline

C13H11BrFIN2 — CID 114262019

IUPAC3-bromo-N-[1-(5-fluoro-3-pyridinyl)ethyl]-4-iodoaniline
SMILESCC(Nc1ccc(I)c(Br)c1)c1cncc(F)c1
InChIInChI=1S/C13H11BrFIN2/c1-8(9-4-10(15)7-17-6-9)18-11-2-3-13(16)12(14)5-11/h2-8,18H,1H3
InChIKeyZHRZKUNTXXWMSE-UHFFFAOYSA-N
MW421.05 g/mol
LogP4.76
Rot. Bonds3

About 3-bromo-N-[1-(5-fluoro-3-pyridinyl)ethyl]-4-iodoaniline

3-bromo-N-[1-(5-fluoro-3-pyridinyl)ethyl]-4-iodoaniline (PubChem CID 114262019) has the molecular formula C13H11BrFIN2 and a molecular weight of 421.05 g/mol. Its IUPAC name is 3-bromo-N-[1-(5-fluoro-3-pyridinyl)ethyl]-4-iodoaniline.

Molecular Properties

Compound Name3-bromo-N-[1-(5-fluoro-3-pyridinyl)ethyl]-4-iodoaniline
PubChem CID114262019
Molecular FormulaC13H11BrFIN2
Molecular Weight421.05 g/mol
Exact Mass419.91
IUPAC Name3-bromo-N-[1-(5-fluoro-3-pyridinyl)ethyl]-4-iodoaniline
SMILESCC(Nc1ccc(I)c(Br)c1)c1cncc(F)c1
InChIInChI=1S/C13H11BrFIN2/c1-8(9-4-10(15)7-17-6-9)18-11-2-3-13(16)12(14)5-11/h2-8,18H,1H3
InChIKeyZHRZKUNTXXWMSE-UHFFFAOYSA-N
XLogP4.76
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.05
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(5-fluoro-3-pyridinyl)ethyl]-4-iodoaniline
CID 114080544
4-tert-butyl-N-[1-(5-fluoro-3-pyridinyl)ethyl]aniline
CID 103930885
N-[1-(5-fluoro-3-pyridinyl)ethyl]-3,4-dimethoxyaniline
CID 103930916
N-[1-(5-fluoro-3-pyridinyl)ethyl]-1H-indazol-5-amine
CID 103932201
N-[2-fluoro-5-[1-(5-fluoro-3-pyridinyl)ethylamino]phenyl]acetamide
CID 103935526
N-[4-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methylphenyl]acetamide
CID 103935529
3-bromo-N-[1-(3,5-difluorophenyl)ethyl]-4-fluoroaniline
CID 104775807
4-ethoxy-N-[1-(5-fluoro-3-pyridinyl)ethyl]-3-methoxyaniline
CID 103935795
N-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]-4-imidazol-1-ylaniline
CID 97337942
1-(4-bromophenyl)-N-[1-(5-fluoro-3-pyridinyl)ethyl]ethanamine
CID 103779508
5-fluoro-N-[1-(5-fluoro-3-pyridinyl)ethyl]-2-methylaniline
CID 113354817
4-bromo-N-[1-(4-fluorophenyl)ethyl]-3-methylaniline
CID 43080628

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-(5-fluoro-3-pyridinyl)ethyl]-4-iodoaniline?
The IUPAC name of 3-bromo-N-[1-(5-fluoro-3-pyridinyl)ethyl]-4-iodoaniline (CID 114262019) is 3-bromo-N-[1-(5-fluoro-3-pyridinyl)ethyl]-4-iodoaniline.
What is the SMILES notation for 3-bromo-N-[1-(5-fluoro-3-pyridinyl)ethyl]-4-iodoaniline?
The canonical SMILES for 3-bromo-N-[1-(5-fluoro-3-pyridinyl)ethyl]-4-iodoaniline is CC(Nc1ccc(I)c(Br)c1)c1cncc(F)c1.
What is the InChIKey of 3-bromo-N-[1-(5-fluoro-3-pyridinyl)ethyl]-4-iodoaniline?
The InChIKey is ZHRZKUNTXXWMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFIN2/c1-8(9-4-10(15)7-17-6-9)18-11-2-3-13(16)12(14)5-11/h2-8,18H,1H3.
What are the key properties of 3-bromo-N-[1-(5-fluoro-3-pyridinyl)ethyl]-4-iodoaniline?
3-bromo-N-[1-(5-fluoro-3-pyridinyl)ethyl]-4-iodoaniline has a molecular weight of 421.05 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1-(5-fluoro-3-pyridinyl)ethyl]-4-iodoaniline is sourced from PubChem (CID 114262019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).