2-(2-butoxyethylsulfonyl)-5-(trifluoromethyl)aniline

C13H18F3NO3S — CID 81175071

IUPAC2-(2-butoxyethylsulfonyl)-5-(trifluoromethyl)aniline
SMILESCCCCOCCS(=O)(=O)c1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C13H18F3NO3S/c1-2-3-6-20-7-8-21(18,19)12-5-4-10(9-11(12)17)13(14,15)16/h4-5,9H,2-3,6-8,17H2,1H3
InChIKeyVRWAHNPVLSBIJJ-UHFFFAOYSA-N
MW325.35 g/mol
LogP2.88
Rot. Bonds7

About 2-(2-butoxyethylsulfonyl)-5-(trifluoromethyl)aniline

2-(2-butoxyethylsulfonyl)-5-(trifluoromethyl)aniline (PubChem CID 81175071) has the molecular formula C13H18F3NO3S and a molecular weight of 325.35 g/mol. Its IUPAC name is 2-(2-butoxyethylsulfonyl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-(2-butoxyethylsulfonyl)-5-(trifluoromethyl)aniline
PubChem CID81175071
Molecular FormulaC13H18F3NO3S
Molecular Weight325.35 g/mol
Exact Mass325.10
IUPAC Name2-(2-butoxyethylsulfonyl)-5-(trifluoromethyl)aniline
SMILESCCCCOCCS(=O)(=O)c1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C13H18F3NO3S/c1-2-3-6-20-7-8-21(18,19)12-5-4-10(9-11(12)17)13(14,15)16/h4-5,9H,2-3,6-8,17H2,1H3
InChIKeyVRWAHNPVLSBIJJ-UHFFFAOYSA-N
XLogP2.88
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-butoxyethylsulfonyl)-5-(trifluoromethyl)aniline?
The IUPAC name of 2-(2-butoxyethylsulfonyl)-5-(trifluoromethyl)aniline (CID 81175071) is 2-(2-butoxyethylsulfonyl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-(2-butoxyethylsulfonyl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-(2-butoxyethylsulfonyl)-5-(trifluoromethyl)aniline is CCCCOCCS(=O)(=O)c1ccc(C(F)(F)F)cc1N.
What is the InChIKey of 2-(2-butoxyethylsulfonyl)-5-(trifluoromethyl)aniline?
The InChIKey is VRWAHNPVLSBIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO3S/c1-2-3-6-20-7-8-21(18,19)12-5-4-10(9-11(12)17)13(14,15)16/h4-5,9H,2-3,6-8,17H2,1H3.
What are the key properties of 2-(2-butoxyethylsulfonyl)-5-(trifluoromethyl)aniline?
2-(2-butoxyethylsulfonyl)-5-(trifluoromethyl)aniline has a molecular weight of 325.35 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butoxyethylsulfonyl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 81175071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).