5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfinyl)aniline

C10H9F6NOS — CID 81176043

IUPAC5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfinyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1S(=O)CCC(F)(F)F
InChIInChI=1S/C10H9F6NOS/c11-9(12,13)3-4-19(18)8-2-1-6(5-7(8)17)10(14,15)16/h1-2,5H,3-4,17H2
InChIKeyLHYROHYXBYABRL-UHFFFAOYSA-N
MW305.24 g/mol
LogP3.35
Rot. Bonds3

About 5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfinyl)aniline

5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfinyl)aniline (PubChem CID 81176043) has the molecular formula C10H9F6NOS and a molecular weight of 305.24 g/mol. Its IUPAC name is 5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfinyl)aniline.

Molecular Properties

Compound Name5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfinyl)aniline
PubChem CID81176043
Molecular FormulaC10H9F6NOS
Molecular Weight305.24 g/mol
Exact Mass305.03
IUPAC Name5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfinyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1S(=O)CCC(F)(F)F
InChIInChI=1S/C10H9F6NOS/c11-9(12,13)3-4-19(18)8-2-1-6(5-7(8)17)10(14,15)16/h1-2,5H,3-4,17H2
InChIKeyLHYROHYXBYABRL-UHFFFAOYSA-N
XLogP3.35
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.24
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfinyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfinyl)aniline?
The IUPAC name of 5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfinyl)aniline (CID 81176043) is 5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfinyl)aniline.
What is the SMILES notation for 5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfinyl)aniline?
The canonical SMILES for 5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfinyl)aniline is Nc1cc(C(F)(F)F)ccc1S(=O)CCC(F)(F)F.
What is the InChIKey of 5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfinyl)aniline?
The InChIKey is LHYROHYXBYABRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F6NOS/c11-9(12,13)3-4-19(18)8-2-1-6(5-7(8)17)10(14,15)16/h1-2,5H,3-4,17H2.
What are the key properties of 5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfinyl)aniline?
5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfinyl)aniline has a molecular weight of 305.24 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfinyl)aniline is sourced from PubChem (CID 81176043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).