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

C13H10BrFIN — CID 114262005

IUPAC3-bromo-N-[(2-fluorophenyl)methyl]-4-iodoaniline
SMILESFc1ccccc1CNc1ccc(I)c(Br)c1
InChIInChI=1S/C13H10BrFIN/c14-11-7-10(5-6-13(11)16)17-8-9-3-1-2-4-12(9)15/h1-7,17H,8H2
InChIKeyDUICINFMRDLTHR-UHFFFAOYSA-N
MW406.04 g/mol
LogP4.80
Rot. Bonds3

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

3-bromo-N-[(2-fluorophenyl)methyl]-4-iodoaniline (PubChem CID 114262005) has the molecular formula C13H10BrFIN and a molecular weight of 406.04 g/mol. Its IUPAC name is 3-bromo-N-[(2-fluorophenyl)methyl]-4-iodoaniline.

Molecular Properties

Compound Name3-bromo-N-[(2-fluorophenyl)methyl]-4-iodoaniline
PubChem CID114262005
Molecular FormulaC13H10BrFIN
Molecular Weight406.04 g/mol
Exact Mass404.90
IUPAC Name3-bromo-N-[(2-fluorophenyl)methyl]-4-iodoaniline
SMILESFc1ccccc1CNc1ccc(I)c(Br)c1
InChIInChI=1S/C13H10BrFIN/c14-11-7-10(5-6-13(11)16)17-8-9-3-1-2-4-12(9)15/h1-7,17H,8H2
InChIKeyDUICINFMRDLTHR-UHFFFAOYSA-N
XLogP4.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.04
LogP ≤ 54.80
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-4-[(2-fluorophenyl)methylamino]benzonitrile
CID 107275835
N-[(2-fluorophenyl)methyl]-3-iodoaniline
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2-[(3-bromo-4-iodoanilino)methyl]-6-methylphenol
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4-bromo-N-[(2-fluorophenyl)methyl]-3-nitroaniline
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4-N-[(2-fluorophenyl)methyl]benzene-1,2,4-triamine
CID 106750257
3-bromo-4-fluoro-N-[[2-(methoxymethyl)phenyl]methyl]aniline
CID 104775708
3-bromo-4-iodo-N-propylaniline
CID 130499837
N-[(2-fluorophenyl)methyl]dibenzofuran-3-amine
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CID 43705456
3-bromo-4-fluoro-N-[(2-propan-2-yloxyphenyl)methyl]aniline
CID 104776000
1-(2-bromo-4-fluorophenyl)-N-[(2-fluorophenyl)methyl]methanamine
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N-[(2-fluorophenyl)methyl]-4-propan-2-ylaniline
CID 28551331

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2-fluorophenyl)methyl]-4-iodoaniline?
The IUPAC name of 3-bromo-N-[(2-fluorophenyl)methyl]-4-iodoaniline (CID 114262005) is 3-bromo-N-[(2-fluorophenyl)methyl]-4-iodoaniline.
What is the SMILES notation for 3-bromo-N-[(2-fluorophenyl)methyl]-4-iodoaniline?
The canonical SMILES for 3-bromo-N-[(2-fluorophenyl)methyl]-4-iodoaniline is Fc1ccccc1CNc1ccc(I)c(Br)c1.
What is the InChIKey of 3-bromo-N-[(2-fluorophenyl)methyl]-4-iodoaniline?
The InChIKey is DUICINFMRDLTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFIN/c14-11-7-10(5-6-13(11)16)17-8-9-3-1-2-4-12(9)15/h1-7,17H,8H2.
What are the key properties of 3-bromo-N-[(2-fluorophenyl)methyl]-4-iodoaniline?
3-bromo-N-[(2-fluorophenyl)methyl]-4-iodoaniline has a molecular weight of 406.04 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2-fluorophenyl)methyl]-4-iodoaniline is sourced from PubChem (CID 114262005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).