3,5-difluoro-4-(quinolin-2-ylmethylsulfanyl)aniline

C16H12F2N2S — CID 61359855

IUPAC3,5-difluoro-4-(quinolin-2-ylmethylsulfanyl)aniline
SMILESNc1cc(F)c(SCc2ccc3ccccc3n2)c(F)c1
InChIInChI=1S/C16H12F2N2S/c17-13-7-11(19)8-14(18)16(13)21-9-12-6-5-10-3-1-2-4-15(10)20-12/h1-8H,9,19H2
InChIKeyTVQJULPHOJRMMK-UHFFFAOYSA-N
MW302.35 g/mol
LogP4.39
Rot. Bonds3

About 3,5-difluoro-4-(quinolin-2-ylmethylsulfanyl)aniline

3,5-difluoro-4-(quinolin-2-ylmethylsulfanyl)aniline (PubChem CID 61359855) has the molecular formula C16H12F2N2S and a molecular weight of 302.35 g/mol. Its IUPAC name is 3,5-difluoro-4-(quinolin-2-ylmethylsulfanyl)aniline.

Molecular Properties

Compound Name3,5-difluoro-4-(quinolin-2-ylmethylsulfanyl)aniline
PubChem CID61359855
Molecular FormulaC16H12F2N2S
Molecular Weight302.35 g/mol
Exact Mass302.07
IUPAC Name3,5-difluoro-4-(quinolin-2-ylmethylsulfanyl)aniline
SMILESNc1cc(F)c(SCc2ccc3ccccc3n2)c(F)c1
InChIInChI=1S/C16H12F2N2S/c17-13-7-11(19)8-14(18)16(13)21-9-12-6-5-10-3-1-2-4-15(10)20-12/h1-8H,9,19H2
InChIKeyTVQJULPHOJRMMK-UHFFFAOYSA-N
XLogP4.39
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,5-difluoro-4-(quinolin-2-ylmethylsulfanyl)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 3,5-difluoro-4-(quinolin-2-ylmethylsulfanyl)aniline?
The IUPAC name of 3,5-difluoro-4-(quinolin-2-ylmethylsulfanyl)aniline (CID 61359855) is 3,5-difluoro-4-(quinolin-2-ylmethylsulfanyl)aniline.
What is the SMILES notation for 3,5-difluoro-4-(quinolin-2-ylmethylsulfanyl)aniline?
The canonical SMILES for 3,5-difluoro-4-(quinolin-2-ylmethylsulfanyl)aniline is Nc1cc(F)c(SCc2ccc3ccccc3n2)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-(quinolin-2-ylmethylsulfanyl)aniline?
The InChIKey is TVQJULPHOJRMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N2S/c17-13-7-11(19)8-14(18)16(13)21-9-12-6-5-10-3-1-2-4-15(10)20-12/h1-8H,9,19H2.
What are the key properties of 3,5-difluoro-4-(quinolin-2-ylmethylsulfanyl)aniline?
3,5-difluoro-4-(quinolin-2-ylmethylsulfanyl)aniline has a molecular weight of 302.35 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(quinolin-2-ylmethylsulfanyl)aniline is sourced from PubChem (CID 61359855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).