4-methylsulfonyl-N-octyl-N-(trifluoromethyl)aniline

C16H24F3NO2S — CID 132585872

IUPAC4-methylsulfonyl-N-octyl-N-(trifluoromethyl)aniline
SMILESCCCCCCCCN(c1ccc(S(C)(=O)=O)cc1)C(F)(F)F
InChIInChI=1S/C16H24F3NO2S/c1-3-4-5-6-7-8-13-20(16(17,18)19)14-9-11-15(12-10-14)23(2,21)22/h9-12H,3-8,13H2,1-2H3
InChIKeyJMAGMXRDHJWLRQ-UHFFFAOYSA-N
MW351.43 g/mol
LogP4.78
Rot. Bonds9

About 4-methylsulfonyl-N-octyl-N-(trifluoromethyl)aniline

4-methylsulfonyl-N-octyl-N-(trifluoromethyl)aniline (PubChem CID 132585872) has the molecular formula C16H24F3NO2S and a molecular weight of 351.43 g/mol. Its IUPAC name is 4-methylsulfonyl-N-octyl-N-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-methylsulfonyl-N-octyl-N-(trifluoromethyl)aniline
PubChem CID132585872
Molecular FormulaC16H24F3NO2S
Molecular Weight351.43 g/mol
Exact Mass351.15
IUPAC Name4-methylsulfonyl-N-octyl-N-(trifluoromethyl)aniline
SMILESCCCCCCCCN(c1ccc(S(C)(=O)=O)cc1)C(F)(F)F
InChIInChI=1S/C16H24F3NO2S/c1-3-4-5-6-7-8-13-20(16(17,18)19)14-9-11-15(12-10-14)23(2,21)22/h9-12H,3-8,13H2,1-2H3
InChIKeyJMAGMXRDHJWLRQ-UHFFFAOYSA-N
XLogP4.78
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-N-octyl-N-(trifluoromethyl)aniline?
The IUPAC name of 4-methylsulfonyl-N-octyl-N-(trifluoromethyl)aniline (CID 132585872) is 4-methylsulfonyl-N-octyl-N-(trifluoromethyl)aniline.
What is the SMILES notation for 4-methylsulfonyl-N-octyl-N-(trifluoromethyl)aniline?
The canonical SMILES for 4-methylsulfonyl-N-octyl-N-(trifluoromethyl)aniline is CCCCCCCCN(c1ccc(S(C)(=O)=O)cc1)C(F)(F)F.
What is the InChIKey of 4-methylsulfonyl-N-octyl-N-(trifluoromethyl)aniline?
The InChIKey is JMAGMXRDHJWLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3NO2S/c1-3-4-5-6-7-8-13-20(16(17,18)19)14-9-11-15(12-10-14)23(2,21)22/h9-12H,3-8,13H2,1-2H3.
What are the key properties of 4-methylsulfonyl-N-octyl-N-(trifluoromethyl)aniline?
4-methylsulfonyl-N-octyl-N-(trifluoromethyl)aniline has a molecular weight of 351.43 g/mol, XLogP of 4.78, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-N-octyl-N-(trifluoromethyl)aniline is sourced from PubChem (CID 132585872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).