N-[2-(3-bromophenoxy)ethyl]-4-fluoro-2-iodoaniline

C14H12BrFINO — CID 79769430

IUPACN-[2-(3-bromophenoxy)ethyl]-4-fluoro-2-iodoaniline
SMILESFc1ccc(NCCOc2cccc(Br)c2)c(I)c1
InChIInChI=1S/C14H12BrFINO/c15-10-2-1-3-12(8-10)19-7-6-18-14-5-4-11(16)9-13(14)17/h1-5,8-9,18H,6-7H2
InChIKeyZADRDSWELZQWNH-UHFFFAOYSA-N
MW436.06 g/mol
LogP4.68
Rot. Bonds5

About N-[2-(3-bromophenoxy)ethyl]-4-fluoro-2-iodoaniline

N-[2-(3-bromophenoxy)ethyl]-4-fluoro-2-iodoaniline (PubChem CID 79769430) has the molecular formula C14H12BrFINO and a molecular weight of 436.06 g/mol. Its IUPAC name is N-[2-(3-bromophenoxy)ethyl]-4-fluoro-2-iodoaniline.

Molecular Properties

Compound NameN-[2-(3-bromophenoxy)ethyl]-4-fluoro-2-iodoaniline
PubChem CID79769430
Molecular FormulaC14H12BrFINO
Molecular Weight436.06 g/mol
Exact Mass434.91
IUPAC NameN-[2-(3-bromophenoxy)ethyl]-4-fluoro-2-iodoaniline
SMILESFc1ccc(NCCOc2cccc(Br)c2)c(I)c1
InChIInChI=1S/C14H12BrFINO/c15-10-2-1-3-12(8-10)19-7-6-18-14-5-4-11(16)9-13(14)17/h1-5,8-9,18H,6-7H2
InChIKeyZADRDSWELZQWNH-UHFFFAOYSA-N
XLogP4.68
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.06
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-bromophenoxy)ethyl]-2-methylsulfanylaniline
CID 107644523
4-fluoro-2-iodo-N-(2-methoxyethyl)aniline
CID 79769085
2-[2-(3-bromophenoxy)ethylamino]-6-fluorobenzonitrile
CID 47331206
N-[2-(3-bromophenoxy)ethyl]-3,5-dichloroaniline
CID 55196746
N-[2-(3-bromophenoxy)ethyl]-2-(chloromethyl)aniline
CID 65024389
N-[2-(3-bromophenoxy)ethyl]-4-tert-butylaniline
CID 63490147
4-bromo-2-[2-(3-bromophenoxy)ethylamino]benzonitrile
CID 107798049
2-[2-(3-bromophenoxy)ethylamino]benzonitrile
CID 60731326
3-bromo-N-[2-(2-bromo-4-fluorophenoxy)ethyl]aniline
CID 63505886
N-[2-(3-bromophenoxy)ethyl]-2-(difluoromethylsulfonyl)aniline
CID 133298261
4-fluoro-2-methyl-N-(2-phenoxyethyl)aniline
CID 54939816
N-(3-ethoxypropyl)-4-fluoro-2-iodoaniline
CID 79769660

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromophenoxy)ethyl]-4-fluoro-2-iodoaniline?
The IUPAC name of N-[2-(3-bromophenoxy)ethyl]-4-fluoro-2-iodoaniline (CID 79769430) is N-[2-(3-bromophenoxy)ethyl]-4-fluoro-2-iodoaniline.
What is the SMILES notation for N-[2-(3-bromophenoxy)ethyl]-4-fluoro-2-iodoaniline?
The canonical SMILES for N-[2-(3-bromophenoxy)ethyl]-4-fluoro-2-iodoaniline is Fc1ccc(NCCOc2cccc(Br)c2)c(I)c1.
What is the InChIKey of N-[2-(3-bromophenoxy)ethyl]-4-fluoro-2-iodoaniline?
The InChIKey is ZADRDSWELZQWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFINO/c15-10-2-1-3-12(8-10)19-7-6-18-14-5-4-11(16)9-13(14)17/h1-5,8-9,18H,6-7H2.
What are the key properties of N-[2-(3-bromophenoxy)ethyl]-4-fluoro-2-iodoaniline?
N-[2-(3-bromophenoxy)ethyl]-4-fluoro-2-iodoaniline has a molecular weight of 436.06 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromophenoxy)ethyl]-4-fluoro-2-iodoaniline is sourced from PubChem (CID 79769430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).