4-fluoro-2-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline

C16H18FNO2S — CID 81192768

IUPAC4-fluoro-2-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline
SMILESCc1cc(C)c(CS(=O)(=O)c2cc(F)ccc2N)c(C)c1
InChIInChI=1S/C16H18FNO2S/c1-10-6-11(2)14(12(3)7-10)9-21(19,20)16-8-13(17)4-5-15(16)18/h4-8H,9,18H2,1-3H3
InChIKeyJQXGKIYQQNONMB-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.31
Rot. Bonds3

About 4-fluoro-2-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline

4-fluoro-2-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline (PubChem CID 81192768) has the molecular formula C16H18FNO2S and a molecular weight of 307.39 g/mol. Its IUPAC name is 4-fluoro-2-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline.

Molecular Properties

Compound Name4-fluoro-2-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline
PubChem CID81192768
Molecular FormulaC16H18FNO2S
Molecular Weight307.39 g/mol
Exact Mass307.10
IUPAC Name4-fluoro-2-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline
SMILESCc1cc(C)c(CS(=O)(=O)c2cc(F)ccc2N)c(C)c1
InChIInChI=1S/C16H18FNO2S/c1-10-6-11(2)14(12(3)7-10)9-21(19,20)16-8-13(17)4-5-15(16)18/h4-8H,9,18H2,1-3H3
InChIKeyJQXGKIYQQNONMB-UHFFFAOYSA-N
XLogP3.31
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline?
The IUPAC name of 4-fluoro-2-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline (CID 81192768) is 4-fluoro-2-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline.
What is the SMILES notation for 4-fluoro-2-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline?
The canonical SMILES for 4-fluoro-2-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline is Cc1cc(C)c(CS(=O)(=O)c2cc(F)ccc2N)c(C)c1.
What is the InChIKey of 4-fluoro-2-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline?
The InChIKey is JQXGKIYQQNONMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO2S/c1-10-6-11(2)14(12(3)7-10)9-21(19,20)16-8-13(17)4-5-15(16)18/h4-8H,9,18H2,1-3H3.
What are the key properties of 4-fluoro-2-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline?
4-fluoro-2-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline has a molecular weight of 307.39 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline is sourced from PubChem (CID 81192768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).