2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-5-iodoaniline

C13H9Br2FIN — CID 114258758

IUPAC2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-5-iodoaniline
SMILESFc1ccc(CNc2cc(I)ccc2Br)cc1Br
InChIInChI=1S/C13H9Br2FIN/c14-10-3-2-9(17)6-13(10)18-7-8-1-4-12(16)11(15)5-8/h1-6,18H,7H2
InChIKeyMDEPHHVKNVZYNM-UHFFFAOYSA-N
MW484.93 g/mol
LogP5.57
Rot. Bonds3

About 2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-5-iodoaniline

2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-5-iodoaniline (PubChem CID 114258758) has the molecular formula C13H9Br2FIN and a molecular weight of 484.93 g/mol. Its IUPAC name is 2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-5-iodoaniline.

Molecular Properties

Compound Name2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-5-iodoaniline
PubChem CID114258758
Molecular FormulaC13H9Br2FIN
Molecular Weight484.93 g/mol
Exact Mass482.81
IUPAC Name2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-5-iodoaniline
SMILESFc1ccc(CNc2cc(I)ccc2Br)cc1Br
InChIInChI=1S/C13H9Br2FIN/c14-10-3-2-9(17)6-13(10)18-7-8-1-4-12(16)11(15)5-8/h1-6,18H,7H2
InChIKeyMDEPHHVKNVZYNM-UHFFFAOYSA-N
XLogP5.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.93
LogP ≤ 55.57
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

2-bromo-N-[(3-chlorophenyl)methyl]-5-iodoaniline
CID 114258893
N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2-fluoroaniline
CID 43381912
N-[(4-bromo-3-fluorophenyl)methyl]-2-chloro-4-iodoaniline
CID 81436146
N-[(3-bromo-4-fluorophenyl)methyl]-2,3,5-trifluoroaniline
CID 62809903
2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-4-methylaniline
CID 104722568
N-[(4-bromo-3-chlorophenyl)methyl]-2-chloro-5-iodoaniline
CID 114258545
N-[(3-bromo-4-fluorophenyl)methyl]-4-iodobenzenesulfonamide
CID 3790083
N-[(3-bromo-4-fluorophenyl)methyl]-4-chloro-2-methylaniline
CID 30059054
N-[(3-bromo-4-fluorophenyl)methyl]-2-chloro-4-fluoroaniline
CID 29079789
N-[(3-bromo-4-fluorophenyl)methyl]hydroxylamine
CID 82686499
N-[(4-fluoro-3-methylphenyl)methyl]-4-iodo-2-methylaniline
CID 63440747
2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-3-chloroaniline
CID 103478325

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-5-iodoaniline?
The IUPAC name of 2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-5-iodoaniline (CID 114258758) is 2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-5-iodoaniline.
What is the SMILES notation for 2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-5-iodoaniline?
The canonical SMILES for 2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-5-iodoaniline is Fc1ccc(CNc2cc(I)ccc2Br)cc1Br.
What is the InChIKey of 2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-5-iodoaniline?
The InChIKey is MDEPHHVKNVZYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2FIN/c14-10-3-2-9(17)6-13(10)18-7-8-1-4-12(16)11(15)5-8/h1-6,18H,7H2.
What are the key properties of 2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-5-iodoaniline?
2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-5-iodoaniline has a molecular weight of 484.93 g/mol, XLogP of 5.57, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-5-iodoaniline is sourced from PubChem (CID 114258758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).