N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-iodoaniline

C14H12BrFIN — CID 82962732

IUPACN-[1-(5-bromo-2-fluorophenyl)ethyl]-2-iodoaniline
SMILESCC(Nc1ccccc1I)c1cc(Br)ccc1F
InChIInChI=1S/C14H12BrFIN/c1-9(11-8-10(15)6-7-12(11)16)18-14-5-3-2-4-13(14)17/h2-9,18H,1H3
InChIKeyMLFODLZSCRTTQA-UHFFFAOYSA-N
MW420.06 g/mol
LogP5.37
Rot. Bonds3

About N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-iodoaniline

N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-iodoaniline (PubChem CID 82962732) has the molecular formula C14H12BrFIN and a molecular weight of 420.06 g/mol. Its IUPAC name is N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-iodoaniline.

Molecular Properties

Compound NameN-[1-(5-bromo-2-fluorophenyl)ethyl]-2-iodoaniline
PubChem CID82962732
Molecular FormulaC14H12BrFIN
Molecular Weight420.06 g/mol
Exact Mass418.92
IUPAC NameN-[1-(5-bromo-2-fluorophenyl)ethyl]-2-iodoaniline
SMILESCC(Nc1ccccc1I)c1cc(Br)ccc1F
InChIInChI=1S/C14H12BrFIN/c1-9(11-8-10(15)6-7-12(11)16)18-14-5-3-2-4-13(14)17/h2-9,18H,1H3
InChIKeyMLFODLZSCRTTQA-UHFFFAOYSA-N
XLogP5.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.06
LogP ≤ 55.37
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

5-bromo-N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-fluoroaniline
CID 82963196
2-[2-[1-(5-bromo-2-fluorophenyl)ethylamino]phenyl]acetamide
CID 82964143
N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-fluoro-4-methylaniline
CID 82964740
N-[1-(3,4-difluorophenyl)ethyl]-2-iodoaniline
CID 43124742
4-bromo-2-[1-(2-fluorophenyl)ethylamino]benzonitrile
CID 114901600
5-bromo-2-[1-(2-fluorophenyl)ethylamino]benzonitrile
CID 82708478
N-[1-(4-bromo-2-fluorophenyl)ethyl]-2-propan-2-ylaniline
CID 82961349
N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-nitroaniline
CID 82963677
2-iodo-N-[1-(2,4,5-trimethylphenyl)ethyl]aniline
CID 43124682
4-[1-(5-bromo-2-fluorophenyl)ethylamino]phenol
CID 82964843
N-[1-(5-bromo-2-fluorophenyl)ethyl]-4-fluoro-3-methylaniline
CID 82964329
N-[1-(5-bromo-2-fluorophenyl)ethyl]-5-chloro-2-ethoxyaniline
CID 82963216

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-iodoaniline?
The IUPAC name of N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-iodoaniline (CID 82962732) is N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-iodoaniline.
What is the SMILES notation for N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-iodoaniline?
The canonical SMILES for N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-iodoaniline is CC(Nc1ccccc1I)c1cc(Br)ccc1F.
What is the InChIKey of N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-iodoaniline?
The InChIKey is MLFODLZSCRTTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFIN/c1-9(11-8-10(15)6-7-12(11)16)18-14-5-3-2-4-13(14)17/h2-9,18H,1H3.
What are the key properties of N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-iodoaniline?
N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-iodoaniline has a molecular weight of 420.06 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-iodoaniline is sourced from PubChem (CID 82962732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).