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

C13H9Br2FIN — CID 114259117

IUPAC2-bromo-N-[(2-bromo-4-fluorophenyl)methyl]-4-iodoaniline
SMILESFc1ccc(CNc2ccc(I)cc2Br)c(Br)c1
InChIInChI=1S/C13H9Br2FIN/c14-11-5-9(16)2-1-8(11)7-18-13-4-3-10(17)6-12(13)15/h1-6,18H,7H2
InChIKeyWOSMNXRGENFPPT-UHFFFAOYSA-N
MW484.93 g/mol
LogP5.57
Rot. Bonds3

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

2-bromo-N-[(2-bromo-4-fluorophenyl)methyl]-4-iodoaniline (PubChem CID 114259117) has the molecular formula C13H9Br2FIN and a molecular weight of 484.93 g/mol. Its IUPAC name is 2-bromo-N-[(2-bromo-4-fluorophenyl)methyl]-4-iodoaniline.

Molecular Properties

Compound Name2-bromo-N-[(2-bromo-4-fluorophenyl)methyl]-4-iodoaniline
PubChem CID114259117
Molecular FormulaC13H9Br2FIN
Molecular Weight484.93 g/mol
Exact Mass482.81
IUPAC Name2-bromo-N-[(2-bromo-4-fluorophenyl)methyl]-4-iodoaniline
SMILESFc1ccc(CNc2ccc(I)cc2Br)c(Br)c1
InChIInChI=1S/C13H9Br2FIN/c14-11-5-9(16)2-1-8(11)7-18-13-4-3-10(17)6-12(13)15/h1-6,18H,7H2
InChIKeyWOSMNXRGENFPPT-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

N-[(2-bromo-4-fluorophenyl)methyl]-4-iodoaniline
CID 28884630
N-[(2-bromo-4-fluorophenyl)methyl]-4-chloro-2-fluoroaniline
CID 63491887
N-[(2-bromophenyl)methyl]-4-fluoro-2-iodoaniline
CID 79769241
2-bromo-4-iodo-N-[(2-methoxyphenyl)methyl]aniline
CID 114259087
2-bromo-4-chloro-N-[(2-chloro-4-fluorophenyl)methyl]aniline
CID 81270505
2,4-dibromo-N-[(2-chloro-4-fluorophenyl)methyl]aniline
CID 63492584
N-[(2-bromo-4-fluorophenyl)methyl]-2-methylaniline
CID 28585998
N-[(2-bromo-4-fluorophenyl)methyl]-2-methylsulfanylaniline
CID 103610599
2-bromo-N-[(2,4-difluorophenyl)methyl]-4-(trifluoromethyl)aniline
CID 115511648
2-bromo-N-[(5-bromoquinolin-8-yl)methyl]-4-fluoroaniline
CID 115959082
[4-[(2-bromo-4-fluoroanilino)methyl]phenyl]methanol
CID 113365750
N-[(2,5-difluorophenyl)methyl]-4-iodo-2-methylaniline
CID 43716958

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2-bromo-4-fluorophenyl)methyl]-4-iodoaniline?
The IUPAC name of 2-bromo-N-[(2-bromo-4-fluorophenyl)methyl]-4-iodoaniline (CID 114259117) is 2-bromo-N-[(2-bromo-4-fluorophenyl)methyl]-4-iodoaniline.
What is the SMILES notation for 2-bromo-N-[(2-bromo-4-fluorophenyl)methyl]-4-iodoaniline?
The canonical SMILES for 2-bromo-N-[(2-bromo-4-fluorophenyl)methyl]-4-iodoaniline is Fc1ccc(CNc2ccc(I)cc2Br)c(Br)c1.
What is the InChIKey of 2-bromo-N-[(2-bromo-4-fluorophenyl)methyl]-4-iodoaniline?
The InChIKey is WOSMNXRGENFPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2FIN/c14-11-5-9(16)2-1-8(11)7-18-13-4-3-10(17)6-12(13)15/h1-6,18H,7H2.
What are the key properties of 2-bromo-N-[(2-bromo-4-fluorophenyl)methyl]-4-iodoaniline?
2-bromo-N-[(2-bromo-4-fluorophenyl)methyl]-4-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-[(2-bromo-4-fluorophenyl)methyl]-4-iodoaniline is sourced from PubChem (CID 114259117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).