4-[4-(difluoromethylsulfanyl)phenyl]-2-methylaniline

C14H13F2NS — CID 54912624

IUPAC4-[4-(difluoromethylsulfanyl)phenyl]-2-methylaniline
SMILESCc1cc(-c2ccc(SC(F)F)cc2)ccc1N
InChIInChI=1S/C14H13F2NS/c1-9-8-11(4-7-13(9)17)10-2-5-12(6-3-10)18-14(15)16/h2-8,14H,17H2,1H3
InChIKeyHRBBUWCKOPZRHO-UHFFFAOYSA-N
MW265.33 g/mol
LogP4.56
Rot. Bonds3

About 4-[4-(difluoromethylsulfanyl)phenyl]-2-methylaniline

4-[4-(difluoromethylsulfanyl)phenyl]-2-methylaniline (PubChem CID 54912624) has the molecular formula C14H13F2NS and a molecular weight of 265.33 g/mol. Its IUPAC name is 4-[4-(difluoromethylsulfanyl)phenyl]-2-methylaniline.

Molecular Properties

Compound Name4-[4-(difluoromethylsulfanyl)phenyl]-2-methylaniline
PubChem CID54912624
Molecular FormulaC14H13F2NS
Molecular Weight265.33 g/mol
Exact Mass265.07
IUPAC Name4-[4-(difluoromethylsulfanyl)phenyl]-2-methylaniline
SMILESCc1cc(-c2ccc(SC(F)F)cc2)ccc1N
InChIInChI=1S/C14H13F2NS/c1-9-8-11(4-7-13(9)17)10-2-5-12(6-3-10)18-14(15)16/h2-8,14H,17H2,1H3
InChIKeyHRBBUWCKOPZRHO-UHFFFAOYSA-N
XLogP4.56
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[4-(difluoromethylsulfanyl)phenyl]-2-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 4-[4-(difluoromethylsulfanyl)phenyl]-2-methylaniline?
The IUPAC name of 4-[4-(difluoromethylsulfanyl)phenyl]-2-methylaniline (CID 54912624) is 4-[4-(difluoromethylsulfanyl)phenyl]-2-methylaniline.
What is the SMILES notation for 4-[4-(difluoromethylsulfanyl)phenyl]-2-methylaniline?
The canonical SMILES for 4-[4-(difluoromethylsulfanyl)phenyl]-2-methylaniline is Cc1cc(-c2ccc(SC(F)F)cc2)ccc1N.
What is the InChIKey of 4-[4-(difluoromethylsulfanyl)phenyl]-2-methylaniline?
The InChIKey is HRBBUWCKOPZRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NS/c1-9-8-11(4-7-13(9)17)10-2-5-12(6-3-10)18-14(15)16/h2-8,14H,17H2,1H3.
What are the key properties of 4-[4-(difluoromethylsulfanyl)phenyl]-2-methylaniline?
4-[4-(difluoromethylsulfanyl)phenyl]-2-methylaniline has a molecular weight of 265.33 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethylsulfanyl)phenyl]-2-methylaniline is sourced from PubChem (CID 54912624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).