N-[(5-bromofuran-2-yl)methyl]-2-chloro-4-iodoaniline

C11H8BrClINO — CID 43733657

IUPACN-[(5-bromofuran-2-yl)methyl]-2-chloro-4-iodoaniline
SMILESClc1cc(I)ccc1NCc1ccc(Br)o1
InChIInChI=1S/C11H8BrClINO/c12-11-4-2-8(16-11)6-15-10-3-1-7(14)5-9(10)13/h1-5,15H,6H2
InChIKeyXEUBAPHMXYJJHO-UHFFFAOYSA-N
MW412.45 g/mol
LogP4.91
Rot. Bonds3

About N-[(5-bromofuran-2-yl)methyl]-2-chloro-4-iodoaniline

N-[(5-bromofuran-2-yl)methyl]-2-chloro-4-iodoaniline (PubChem CID 43733657) has the molecular formula C11H8BrClINO and a molecular weight of 412.45 g/mol. Its IUPAC name is N-[(5-bromofuran-2-yl)methyl]-2-chloro-4-iodoaniline.

Molecular Properties

Compound NameN-[(5-bromofuran-2-yl)methyl]-2-chloro-4-iodoaniline
PubChem CID43733657
Molecular FormulaC11H8BrClINO
Molecular Weight412.45 g/mol
Exact Mass410.85
IUPAC NameN-[(5-bromofuran-2-yl)methyl]-2-chloro-4-iodoaniline
SMILESClc1cc(I)ccc1NCc1ccc(Br)o1
InChIInChI=1S/C11H8BrClINO/c12-11-4-2-8(16-11)6-15-10-3-1-7(14)5-9(10)13/h1-5,15H,6H2
InChIKeyXEUBAPHMXYJJHO-UHFFFAOYSA-N
XLogP4.91
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromofuran-2-yl)methyl]-2-chloro-4-iodoaniline?
The IUPAC name of N-[(5-bromofuran-2-yl)methyl]-2-chloro-4-iodoaniline (CID 43733657) is N-[(5-bromofuran-2-yl)methyl]-2-chloro-4-iodoaniline.
What is the SMILES notation for N-[(5-bromofuran-2-yl)methyl]-2-chloro-4-iodoaniline?
The canonical SMILES for N-[(5-bromofuran-2-yl)methyl]-2-chloro-4-iodoaniline is Clc1cc(I)ccc1NCc1ccc(Br)o1.
What is the InChIKey of N-[(5-bromofuran-2-yl)methyl]-2-chloro-4-iodoaniline?
The InChIKey is XEUBAPHMXYJJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClINO/c12-11-4-2-8(16-11)6-15-10-3-1-7(14)5-9(10)13/h1-5,15H,6H2.
What are the key properties of N-[(5-bromofuran-2-yl)methyl]-2-chloro-4-iodoaniline?
N-[(5-bromofuran-2-yl)methyl]-2-chloro-4-iodoaniline has a molecular weight of 412.45 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromofuran-2-yl)methyl]-2-chloro-4-iodoaniline is sourced from PubChem (CID 43733657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).