5-[amino(difluoro)methyl]-2-chloro-N-quinolin-8-ylsulfanylaniline

C16H12ClF2N3S — CID 143264660

IUPAC5-[amino(difluoro)methyl]-2-chloro-N-quinolin-8-ylsulfanylaniline
SMILESNC(F)(F)c1ccc(Cl)c(NSc2cccc3cccnc23)c1
InChIInChI=1S/C16H12ClF2N3S/c17-12-7-6-11(16(18,19)20)9-13(12)22-23-14-5-1-3-10-4-2-8-21-15(10)14/h1-9,22H,20H2
InChIKeyOOIHYUKPGPJDCE-UHFFFAOYSA-N
MW351.81 g/mol
LogP5.02
Rot. Bonds4

About 5-[amino(difluoro)methyl]-2-chloro-N-quinolin-8-ylsulfanylaniline

5-[amino(difluoro)methyl]-2-chloro-N-quinolin-8-ylsulfanylaniline (PubChem CID 143264660) has the molecular formula C16H12ClF2N3S and a molecular weight of 351.81 g/mol. Its IUPAC name is 5-[amino(difluoro)methyl]-2-chloro-N-quinolin-8-ylsulfanylaniline.

Molecular Properties

Compound Name5-[amino(difluoro)methyl]-2-chloro-N-quinolin-8-ylsulfanylaniline
PubChem CID143264660
Molecular FormulaC16H12ClF2N3S
Molecular Weight351.81 g/mol
Exact Mass351.04
IUPAC Name5-[amino(difluoro)methyl]-2-chloro-N-quinolin-8-ylsulfanylaniline
SMILESNC(F)(F)c1ccc(Cl)c(NSc2cccc3cccnc23)c1
InChIInChI=1S/C16H12ClF2N3S/c17-12-7-6-11(16(18,19)20)9-13(12)22-23-14-5-1-3-10-4-2-8-21-15(10)14/h1-9,22H,20H2
InChIKeyOOIHYUKPGPJDCE-UHFFFAOYSA-N
XLogP5.02
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.81
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[amino(difluoro)methyl]-2-chloro-N-quinolin-8-ylsulfanylaniline 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 5-[amino(difluoro)methyl]-2-chloro-N-quinolin-8-ylsulfanylaniline?
The IUPAC name of 5-[amino(difluoro)methyl]-2-chloro-N-quinolin-8-ylsulfanylaniline (CID 143264660) is 5-[amino(difluoro)methyl]-2-chloro-N-quinolin-8-ylsulfanylaniline.
What is the SMILES notation for 5-[amino(difluoro)methyl]-2-chloro-N-quinolin-8-ylsulfanylaniline?
The canonical SMILES for 5-[amino(difluoro)methyl]-2-chloro-N-quinolin-8-ylsulfanylaniline is NC(F)(F)c1ccc(Cl)c(NSc2cccc3cccnc23)c1.
What is the InChIKey of 5-[amino(difluoro)methyl]-2-chloro-N-quinolin-8-ylsulfanylaniline?
The InChIKey is OOIHYUKPGPJDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF2N3S/c17-12-7-6-11(16(18,19)20)9-13(12)22-23-14-5-1-3-10-4-2-8-21-15(10)14/h1-9,22H,20H2.
What are the key properties of 5-[amino(difluoro)methyl]-2-chloro-N-quinolin-8-ylsulfanylaniline?
5-[amino(difluoro)methyl]-2-chloro-N-quinolin-8-ylsulfanylaniline has a molecular weight of 351.81 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[amino(difluoro)methyl]-2-chloro-N-quinolin-8-ylsulfanylaniline is sourced from PubChem (CID 143264660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).