[2-fluoro-4-(iodomethylsulfonyl)phenyl]methanamine

C8H9FINO2S — CID 90837914

IUPAC[2-fluoro-4-(iodomethylsulfonyl)phenyl]methanamine
SMILESNCc1ccc(S(=O)(=O)CI)cc1F
InChIInChI=1S/C8H9FINO2S/c9-8-3-7(14(12,13)5-10)2-1-6(8)4-11/h1-3H,4-5,11H2
InChIKeyLXGRWQGVHUYWDE-UHFFFAOYSA-N
MW329.13 g/mol
LogP1.45
Rot. Bonds3

About [2-fluoro-4-(iodomethylsulfonyl)phenyl]methanamine

[2-fluoro-4-(iodomethylsulfonyl)phenyl]methanamine (PubChem CID 90837914) has the molecular formula C8H9FINO2S and a molecular weight of 329.13 g/mol. Its IUPAC name is [2-fluoro-4-(iodomethylsulfonyl)phenyl]methanamine.

Molecular Properties

Compound Name[2-fluoro-4-(iodomethylsulfonyl)phenyl]methanamine
PubChem CID90837914
Molecular FormulaC8H9FINO2S
Molecular Weight329.13 g/mol
Exact Mass328.94
IUPAC Name[2-fluoro-4-(iodomethylsulfonyl)phenyl]methanamine
SMILESNCc1ccc(S(=O)(=O)CI)cc1F
InChIInChI=1S/C8H9FINO2S/c9-8-3-7(14(12,13)5-10)2-1-6(8)4-11/h1-3H,4-5,11H2
InChIKeyLXGRWQGVHUYWDE-UHFFFAOYSA-N
XLogP1.45
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.13
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Mafenide
CID 3998
4-Methylsulfonylbenzylamine
CID 57421
4-(Methylthio)benzylamine
CID 2760080
(2-Methanesulfonylphenyl)methanamine
CID 16218335
4-(Aminomethyl)benzenesulfonic acid
CID 188962
N-(4-fluorobenzyl)-4-methylbenzenesulfonamide
CID 2165167
1-(4-(Methylsulfonyl)phenyl)propan-2-amine
CID 10890308
(4-Methylsulfonylphenyl)methylazanium;chloride
CID 57420
Benzenesulfonyl fluoride, 4-(aminomethyl)-
CID 99315
4-Methylsulfonylbenzylamine hydrochloride
CID 2729269
2-(4-Methanesulfonylphenyl)ethan-1-amine
CID 2760957
a-Tosyl-(4-fluorobenzyl) isocyanide
CID 10827289

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-(iodomethylsulfonyl)phenyl]methanamine?
The IUPAC name of [2-fluoro-4-(iodomethylsulfonyl)phenyl]methanamine (CID 90837914) is [2-fluoro-4-(iodomethylsulfonyl)phenyl]methanamine.
What is the SMILES notation for [2-fluoro-4-(iodomethylsulfonyl)phenyl]methanamine?
The canonical SMILES for [2-fluoro-4-(iodomethylsulfonyl)phenyl]methanamine is NCc1ccc(S(=O)(=O)CI)cc1F.
What is the InChIKey of [2-fluoro-4-(iodomethylsulfonyl)phenyl]methanamine?
The InChIKey is LXGRWQGVHUYWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FINO2S/c9-8-3-7(14(12,13)5-10)2-1-6(8)4-11/h1-3H,4-5,11H2.
What are the key properties of [2-fluoro-4-(iodomethylsulfonyl)phenyl]methanamine?
[2-fluoro-4-(iodomethylsulfonyl)phenyl]methanamine has a molecular weight of 329.13 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-(iodomethylsulfonyl)phenyl]methanamine is sourced from PubChem (CID 90837914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).