4-(2,2,2-trifluoroethylsulfanyl)benzene-1,2-diamine

C8H9F3N2S — CID 54487161

IUPAC4-(2,2,2-trifluoroethylsulfanyl)benzene-1,2-diamine
SMILESNc1ccc(SCC(F)(F)F)cc1N
InChIInChI=1S/C8H9F3N2S/c9-8(10,11)4-14-5-1-2-6(12)7(13)3-5/h1-3H,4,12-13H2
InChIKeyXTDFRKBAIHNFQA-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.51
Rot. Bonds2

About 4-(2,2,2-trifluoroethylsulfanyl)benzene-1,2-diamine

4-(2,2,2-trifluoroethylsulfanyl)benzene-1,2-diamine (PubChem CID 54487161) has the molecular formula C8H9F3N2S and a molecular weight of 222.24 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethylsulfanyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethylsulfanyl)benzene-1,2-diamine
PubChem CID54487161
Molecular FormulaC8H9F3N2S
Molecular Weight222.24 g/mol
Exact Mass222.04
IUPAC Name4-(2,2,2-trifluoroethylsulfanyl)benzene-1,2-diamine
SMILESNc1ccc(SCC(F)(F)F)cc1N
InChIInChI=1S/C8H9F3N2S/c9-8(10,11)4-14-5-1-2-6(12)7(13)3-5/h1-3H,4,12-13H2
InChIKeyXTDFRKBAIHNFQA-UHFFFAOYSA-N
XLogP2.51
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(2,2,2-trifluoroethylsulfanyl)benzene-1,2-diamine 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-(2,2,2-trifluoroethylsulfanyl)benzene-1,2-diamine?
The IUPAC name of 4-(2,2,2-trifluoroethylsulfanyl)benzene-1,2-diamine (CID 54487161) is 4-(2,2,2-trifluoroethylsulfanyl)benzene-1,2-diamine.
What is the SMILES notation for 4-(2,2,2-trifluoroethylsulfanyl)benzene-1,2-diamine?
The canonical SMILES for 4-(2,2,2-trifluoroethylsulfanyl)benzene-1,2-diamine is Nc1ccc(SCC(F)(F)F)cc1N.
What is the InChIKey of 4-(2,2,2-trifluoroethylsulfanyl)benzene-1,2-diamine?
The InChIKey is XTDFRKBAIHNFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2S/c9-8(10,11)4-14-5-1-2-6(12)7(13)3-5/h1-3H,4,12-13H2.
What are the key properties of 4-(2,2,2-trifluoroethylsulfanyl)benzene-1,2-diamine?
4-(2,2,2-trifluoroethylsulfanyl)benzene-1,2-diamine has a molecular weight of 222.24 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethylsulfanyl)benzene-1,2-diamine is sourced from PubChem (CID 54487161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).