1-N-[(4-fluorophenyl)methyl]-2-iodobenzene-1,4-diamine

C13H12FIN2 — CID 66094964

IUPAC1-N-[(4-fluorophenyl)methyl]-2-iodobenzene-1,4-diamine
SMILESNc1ccc(NCc2ccc(F)cc2)c(I)c1
InChIInChI=1S/C13H12FIN2/c14-10-3-1-9(2-4-10)8-17-13-6-5-11(16)7-12(13)15/h1-7,17H,8,16H2
InChIKeyYHFJYPIJCWGUQL-UHFFFAOYSA-N
MW342.16 g/mol
LogP3.62
Rot. Bonds3

About 1-N-[(4-fluorophenyl)methyl]-2-iodobenzene-1,4-diamine

1-N-[(4-fluorophenyl)methyl]-2-iodobenzene-1,4-diamine (PubChem CID 66094964) has the molecular formula C13H12FIN2 and a molecular weight of 342.16 g/mol. Its IUPAC name is 1-N-[(4-fluorophenyl)methyl]-2-iodobenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[(4-fluorophenyl)methyl]-2-iodobenzene-1,4-diamine
PubChem CID66094964
Molecular FormulaC13H12FIN2
Molecular Weight342.16 g/mol
Exact Mass342.00
IUPAC Name1-N-[(4-fluorophenyl)methyl]-2-iodobenzene-1,4-diamine
SMILESNc1ccc(NCc2ccc(F)cc2)c(I)c1
InChIInChI=1S/C13H12FIN2/c14-10-3-1-9(2-4-10)8-17-13-6-5-11(16)7-12(13)15/h1-7,17H,8,16H2
InChIKeyYHFJYPIJCWGUQL-UHFFFAOYSA-N
XLogP3.62
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.16
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-N-benzyl-2-iodobenzene-1,4-diamine
CID 66093524
4-fluoro-2-iodo-N-[(4-iodophenyl)methyl]aniline
CID 79769495
1-N-[(4-fluorophenyl)methyl]-2-nitrobenzene-1,4-diamine
CID 53249324
5-amino-2-[(4-fluorophenyl)methylamino]-N-methylbenzenesulfonamide
CID 103286616
2-iodo-1-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,4-diamine
CID 66093731
4-[(4-fluoro-2-iodoanilino)methyl]benzoic acid
CID 79769454
N-[4-[(4-fluoro-2-iodoanilino)methyl]phenyl]acetamide
CID 79768829
N-[(4-bromo-3-fluorophenyl)methyl]-4-fluoro-2-iodoaniline
CID 81436731
4-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]-2-iodoaniline
CID 79768891
1-N-(2,4-difluorophenyl)-2-iodobenzene-1,4-diamine
CID 66094766
2-bromo-4-[(4-fluoro-2-iodoanilino)methyl]phenol
CID 79769373
2-iodo-1-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzene-1,4-diamine
CID 66093758

Frequently Asked Questions

What is the IUPAC name of 1-N-[(4-fluorophenyl)methyl]-2-iodobenzene-1,4-diamine?
The IUPAC name of 1-N-[(4-fluorophenyl)methyl]-2-iodobenzene-1,4-diamine (CID 66094964) is 1-N-[(4-fluorophenyl)methyl]-2-iodobenzene-1,4-diamine.
What is the SMILES notation for 1-N-[(4-fluorophenyl)methyl]-2-iodobenzene-1,4-diamine?
The canonical SMILES for 1-N-[(4-fluorophenyl)methyl]-2-iodobenzene-1,4-diamine is Nc1ccc(NCc2ccc(F)cc2)c(I)c1.
What is the InChIKey of 1-N-[(4-fluorophenyl)methyl]-2-iodobenzene-1,4-diamine?
The InChIKey is YHFJYPIJCWGUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FIN2/c14-10-3-1-9(2-4-10)8-17-13-6-5-11(16)7-12(13)15/h1-7,17H,8,16H2.
What are the key properties of 1-N-[(4-fluorophenyl)methyl]-2-iodobenzene-1,4-diamine?
1-N-[(4-fluorophenyl)methyl]-2-iodobenzene-1,4-diamine has a molecular weight of 342.16 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(4-fluorophenyl)methyl]-2-iodobenzene-1,4-diamine is sourced from PubChem (CID 66094964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).