4-(4,4,4-trifluorobutylsulfanyl)aniline

C10H12F3NS — CID 115514156

IUPAC4-(4,4,4-trifluorobutylsulfanyl)aniline
SMILESNc1ccc(SCCCC(F)(F)F)cc1
InChIInChI=1S/C10H12F3NS/c11-10(12,13)6-1-7-15-9-4-2-8(14)3-5-9/h2-5H,1,6-7,14H2
InChIKeyITPQZSVIEYTZBX-UHFFFAOYSA-N
MW235.27 g/mol
LogP3.70
Rot. Bonds4

About 4-(4,4,4-trifluorobutylsulfanyl)aniline

4-(4,4,4-trifluorobutylsulfanyl)aniline (PubChem CID 115514156) has the molecular formula C10H12F3NS and a molecular weight of 235.27 g/mol. Its IUPAC name is 4-(4,4,4-trifluorobutylsulfanyl)aniline.

Molecular Properties

Compound Name4-(4,4,4-trifluorobutylsulfanyl)aniline
PubChem CID115514156
Molecular FormulaC10H12F3NS
Molecular Weight235.27 g/mol
Exact Mass235.06
IUPAC Name4-(4,4,4-trifluorobutylsulfanyl)aniline
SMILESNc1ccc(SCCCC(F)(F)F)cc1
InChIInChI=1S/C10H12F3NS/c11-10(12,13)6-1-7-15-9-4-2-8(14)3-5-9/h2-5H,1,6-7,14H2
InChIKeyITPQZSVIEYTZBX-UHFFFAOYSA-N
XLogP3.70
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(4,4,4-trifluorobutylsulfanyl)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 4-(4,4,4-trifluorobutylsulfanyl)aniline?
The IUPAC name of 4-(4,4,4-trifluorobutylsulfanyl)aniline (CID 115514156) is 4-(4,4,4-trifluorobutylsulfanyl)aniline.
What is the SMILES notation for 4-(4,4,4-trifluorobutylsulfanyl)aniline?
The canonical SMILES for 4-(4,4,4-trifluorobutylsulfanyl)aniline is Nc1ccc(SCCCC(F)(F)F)cc1.
What is the InChIKey of 4-(4,4,4-trifluorobutylsulfanyl)aniline?
The InChIKey is ITPQZSVIEYTZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NS/c11-10(12,13)6-1-7-15-9-4-2-8(14)3-5-9/h2-5H,1,6-7,14H2.
What are the key properties of 4-(4,4,4-trifluorobutylsulfanyl)aniline?
4-(4,4,4-trifluorobutylsulfanyl)aniline has a molecular weight of 235.27 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,4-trifluorobutylsulfanyl)aniline is sourced from PubChem (CID 115514156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).