2-(difluoromethylsulfanyl)-6-methylaniline

C8H9F2NS — CID 78919840

IUPAC2-(difluoromethylsulfanyl)-6-methylaniline
SMILESCc1cccc(SC(F)F)c1N
InChIInChI=1S/C8H9F2NS/c1-5-3-2-4-6(7(5)11)12-8(9)10/h2-4,8H,11H2,1H3
InChIKeyVKFDVZQZAKVDFY-UHFFFAOYSA-N
MW189.23 g/mol
LogP2.89
Rot. Bonds2

About 2-(difluoromethylsulfanyl)-6-methylaniline

2-(difluoromethylsulfanyl)-6-methylaniline (PubChem CID 78919840) has the molecular formula C8H9F2NS and a molecular weight of 189.23 g/mol. Its IUPAC name is 2-(difluoromethylsulfanyl)-6-methylaniline.

Molecular Properties

Compound Name2-(difluoromethylsulfanyl)-6-methylaniline
PubChem CID78919840
Molecular FormulaC8H9F2NS
Molecular Weight189.23 g/mol
Exact Mass189.04
IUPAC Name2-(difluoromethylsulfanyl)-6-methylaniline
SMILESCc1cccc(SC(F)F)c1N
InChIInChI=1S/C8H9F2NS/c1-5-3-2-4-6(7(5)11)12-8(9)10/h2-4,8H,11H2,1H3
InChIKeyVKFDVZQZAKVDFY-UHFFFAOYSA-N
XLogP2.89
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.23
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(difluoromethylsulfanyl)-6-methylaniline 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 2-(difluoromethylsulfanyl)-6-methylaniline?
The IUPAC name of 2-(difluoromethylsulfanyl)-6-methylaniline (CID 78919840) is 2-(difluoromethylsulfanyl)-6-methylaniline.
What is the SMILES notation for 2-(difluoromethylsulfanyl)-6-methylaniline?
The canonical SMILES for 2-(difluoromethylsulfanyl)-6-methylaniline is Cc1cccc(SC(F)F)c1N.
What is the InChIKey of 2-(difluoromethylsulfanyl)-6-methylaniline?
The InChIKey is VKFDVZQZAKVDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2NS/c1-5-3-2-4-6(7(5)11)12-8(9)10/h2-4,8H,11H2,1H3.
What are the key properties of 2-(difluoromethylsulfanyl)-6-methylaniline?
2-(difluoromethylsulfanyl)-6-methylaniline has a molecular weight of 189.23 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfanyl)-6-methylaniline is sourced from PubChem (CID 78919840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).