5-bromo-N-[(3,5-difluorophenyl)methyl]-2-iodoaniline

C13H9BrF2IN — CID 114259317

IUPAC5-bromo-N-[(3,5-difluorophenyl)methyl]-2-iodoaniline
SMILESFc1cc(F)cc(CNc2cc(Br)ccc2I)c1
InChIInChI=1S/C13H9BrF2IN/c14-9-1-2-12(17)13(5-9)18-7-8-3-10(15)6-11(16)4-8/h1-6,18H,7H2
InChIKeyCHCFACJMKSLIIO-UHFFFAOYSA-N
MW424.03 g/mol
LogP4.94
Rot. Bonds3

About 5-bromo-N-[(3,5-difluorophenyl)methyl]-2-iodoaniline

5-bromo-N-[(3,5-difluorophenyl)methyl]-2-iodoaniline (PubChem CID 114259317) has the molecular formula C13H9BrF2IN and a molecular weight of 424.03 g/mol. Its IUPAC name is 5-bromo-N-[(3,5-difluorophenyl)methyl]-2-iodoaniline.

Molecular Properties

Compound Name5-bromo-N-[(3,5-difluorophenyl)methyl]-2-iodoaniline
PubChem CID114259317
Molecular FormulaC13H9BrF2IN
Molecular Weight424.03 g/mol
Exact Mass422.89
IUPAC Name5-bromo-N-[(3,5-difluorophenyl)methyl]-2-iodoaniline
SMILESFc1cc(F)cc(CNc2cc(Br)ccc2I)c1
InChIInChI=1S/C13H9BrF2IN/c14-9-1-2-12(17)13(5-9)18-7-8-3-10(15)6-11(16)4-8/h1-6,18H,7H2
InChIKeyCHCFACJMKSLIIO-UHFFFAOYSA-N
XLogP4.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.03
LogP ≤ 54.94
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

4-[(5-bromo-2-iodoanilino)methyl]benzene-1,2-diol
CID 114259322
4-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-2-chloroaniline
CID 79710392
N-[(3-bromo-5-fluorophenyl)methyl]-2,3,4-trifluoroaniline
CID 79710749
5-bromo-2-chloro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline
CID 115980452
N-[(3-bromo-5-fluorophenyl)methyl]-2-methylaniline
CID 79710755
4-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-2-iodoaniline
CID 107632533
1-(5-bromo-2-iodoanilino)propan-2-ol
CID 130499138
3-bromo-4-[(3-bromo-5-fluorophenyl)methylamino]benzonitrile
CID 107789811
4-bromo-2-N-[(3-fluorophenyl)methyl]-1-N,1-N-dimethylbenzene-1,2-diamine
CID 43231812
2-bromo-N-[(3,5-difluorophenyl)methyl]-5-methoxyaniline
CID 105403175
5-bromo-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-fluoroaniline
CID 43777556
4-[(5-bromo-2-chloroanilino)methyl]-2,6-difluorophenol
CID 79891306

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3,5-difluorophenyl)methyl]-2-iodoaniline?
The IUPAC name of 5-bromo-N-[(3,5-difluorophenyl)methyl]-2-iodoaniline (CID 114259317) is 5-bromo-N-[(3,5-difluorophenyl)methyl]-2-iodoaniline.
What is the SMILES notation for 5-bromo-N-[(3,5-difluorophenyl)methyl]-2-iodoaniline?
The canonical SMILES for 5-bromo-N-[(3,5-difluorophenyl)methyl]-2-iodoaniline is Fc1cc(F)cc(CNc2cc(Br)ccc2I)c1.
What is the InChIKey of 5-bromo-N-[(3,5-difluorophenyl)methyl]-2-iodoaniline?
The InChIKey is CHCFACJMKSLIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF2IN/c14-9-1-2-12(17)13(5-9)18-7-8-3-10(15)6-11(16)4-8/h1-6,18H,7H2.
What are the key properties of 5-bromo-N-[(3,5-difluorophenyl)methyl]-2-iodoaniline?
5-bromo-N-[(3,5-difluorophenyl)methyl]-2-iodoaniline has a molecular weight of 424.03 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3,5-difluorophenyl)methyl]-2-iodoaniline is sourced from PubChem (CID 114259317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).