4-fluoro-5-iodo-2-(3-methylbutan-2-ylsulfanyl)aniline

C11H15FINS — CID 107747945

IUPAC4-fluoro-5-iodo-2-(3-methylbutan-2-ylsulfanyl)aniline
SMILESCC(C)C(C)Sc1cc(F)c(I)cc1N
InChIInChI=1S/C11H15FINS/c1-6(2)7(3)15-11-4-8(12)9(13)5-10(11)14/h4-7H,14H2,1-3H3
InChIKeyWBZPUWYJVRNZQJ-UHFFFAOYSA-N
MW339.22 g/mol
LogP4.15
Rot. Bonds3

About 4-fluoro-5-iodo-2-(3-methylbutan-2-ylsulfanyl)aniline

4-fluoro-5-iodo-2-(3-methylbutan-2-ylsulfanyl)aniline (PubChem CID 107747945) has the molecular formula C11H15FINS and a molecular weight of 339.22 g/mol. Its IUPAC name is 4-fluoro-5-iodo-2-(3-methylbutan-2-ylsulfanyl)aniline.

Molecular Properties

Compound Name4-fluoro-5-iodo-2-(3-methylbutan-2-ylsulfanyl)aniline
PubChem CID107747945
Molecular FormulaC11H15FINS
Molecular Weight339.22 g/mol
Exact Mass339.00
IUPAC Name4-fluoro-5-iodo-2-(3-methylbutan-2-ylsulfanyl)aniline
SMILESCC(C)C(C)Sc1cc(F)c(I)cc1N
InChIInChI=1S/C11H15FINS/c1-6(2)7(3)15-11-4-8(12)9(13)5-10(11)14/h4-7H,14H2,1-3H3
InChIKeyWBZPUWYJVRNZQJ-UHFFFAOYSA-N
XLogP4.15
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.22
LogP ≤ 54.15
H-Bond Donors ≤ 51
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

5-bromo-4-fluoro-2-(3-methylbutan-2-ylsulfanyl)aniline
CID 107747884
2-(3-chlorophenyl)sulfanyl-4-fluoro-5-iodoaniline
CID 66101162
4-fluoro-5-iodo-2-(2-methoxyethylsulfanyl)aniline
CID 66101554
methyl 2-(2-amino-5-fluoro-4-iodophenyl)sulfanylacetate
CID 66102332
2-N-(2,3-dimethylbutyl)-4-fluoro-5-iodobenzene-1,2-diamine
CID 66101509
4-chloro-5-fluoro-6-(3-methylbutan-2-ylsulfanyl)benzene-1,3-diamine
CID 107747951
1-[3-fluoro-4-(3-methylbutan-2-ylsulfanyl)phenyl]ethanamine
CID 107750740
4-fluoro-5-iodo-2-N-(5-methylhexan-2-yl)benzene-1,2-diamine
CID 66099931
4-fluoro-5-iodo-2-(3-methylbutoxy)aniline
CID 66100154
4-fluoro-5-iodo-2-(1-methoxypropan-2-yloxy)aniline
CID 66099971
5-bromo-2-butan-2-ylsulfanyl-4-fluoroaniline
CID 66109593
2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-fluoro-5-iodobenzene-1,2-diamine
CID 66099897

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-iodo-2-(3-methylbutan-2-ylsulfanyl)aniline?
The IUPAC name of 4-fluoro-5-iodo-2-(3-methylbutan-2-ylsulfanyl)aniline (CID 107747945) is 4-fluoro-5-iodo-2-(3-methylbutan-2-ylsulfanyl)aniline.
What is the SMILES notation for 4-fluoro-5-iodo-2-(3-methylbutan-2-ylsulfanyl)aniline?
The canonical SMILES for 4-fluoro-5-iodo-2-(3-methylbutan-2-ylsulfanyl)aniline is CC(C)C(C)Sc1cc(F)c(I)cc1N.
What is the InChIKey of 4-fluoro-5-iodo-2-(3-methylbutan-2-ylsulfanyl)aniline?
The InChIKey is WBZPUWYJVRNZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FINS/c1-6(2)7(3)15-11-4-8(12)9(13)5-10(11)14/h4-7H,14H2,1-3H3.
What are the key properties of 4-fluoro-5-iodo-2-(3-methylbutan-2-ylsulfanyl)aniline?
4-fluoro-5-iodo-2-(3-methylbutan-2-ylsulfanyl)aniline has a molecular weight of 339.22 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-iodo-2-(3-methylbutan-2-ylsulfanyl)aniline is sourced from PubChem (CID 107747945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).