4-bromo-2,6-difluoro-N,N-bis(2-methylsulfanylphenyl)aniline

C20H16BrF2NS2 — CID 171441346

IUPAC4-bromo-2,6-difluoro-N,N-bis(2-methylsulfanylphenyl)aniline
SMILESCSc1ccccc1N(c1ccccc1SC)c1c(F)cc(Br)cc1F
InChIInChI=1S/C20H16BrF2NS2/c1-25-18-9-5-3-7-16(18)24(17-8-4-6-10-19(17)26-2)20-14(22)11-13(21)12-15(20)23/h3-12H,1-2H3
InChIKeySVKSXZSLGNJRPA-UHFFFAOYSA-N
MW452.39 g/mol
LogP7.64
Rot. Bonds5

About 4-bromo-2,6-difluoro-N,N-bis(2-methylsulfanylphenyl)aniline

4-bromo-2,6-difluoro-N,N-bis(2-methylsulfanylphenyl)aniline (PubChem CID 171441346) has the molecular formula C20H16BrF2NS2 and a molecular weight of 452.39 g/mol. Its IUPAC name is 4-bromo-2,6-difluoro-N,N-bis(2-methylsulfanylphenyl)aniline.

Molecular Properties

Compound Name4-bromo-2,6-difluoro-N,N-bis(2-methylsulfanylphenyl)aniline
PubChem CID171441346
Molecular FormulaC20H16BrF2NS2
Molecular Weight452.39 g/mol
Exact Mass450.99
IUPAC Name4-bromo-2,6-difluoro-N,N-bis(2-methylsulfanylphenyl)aniline
SMILESCSc1ccccc1N(c1ccccc1SC)c1c(F)cc(Br)cc1F
InChIInChI=1S/C20H16BrF2NS2/c1-25-18-9-5-3-7-16(18)24(17-8-4-6-10-19(17)26-2)20-14(22)11-13(21)12-15(20)23/h3-12H,1-2H3
InChIKeySVKSXZSLGNJRPA-UHFFFAOYSA-N
XLogP7.64
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.39
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-bromo-2,6-difluoro-N,N-bis(2-methylsulfanylphenyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-2-(N-(2,6-difluorophenyl)-2-hydroxyanilino)phenol
CID 155428457
ethane;1-fluoro-2-methylsulfanylbenzene
CID 143031250
N,N,N'-trimethyl-N'-(2-methylsulfanylphenyl)ethane-1,2-diamine
CID 142074179
2-(4-bromo-2-fluorophenyl)-N-methyl-1-(2-methylsulfanylphenyl)ethanamine
CID 115844772
1-bromo-4-[bromo-(2-methylsulfanylphenyl)methyl]-2,5-difluorobenzene
CID 79206926
N-(4-bromo-2,6-difluorophenyl)-N-propan-2-ylacetamide
CID 139271923
4-bromo-2,6-difluorobenzoic acid;4-bromo-2-fluoro-6-methylsulfanylbenzoic acid
CID 160791326
5-bromo-4-methyl-N-(2-methylsulfanylphenyl)pyridin-2-amine
CID 107645866
(2-methylsulfanylphenyl)oxidanium
CID 143399169
1-[bromo-(2-methylsulfanylphenyl)methyl]-2,4-difluoro-5-methylbenzene
CID 79730436
3,5,6-trifluoro-N-(2-methylsulfanylphenyl)pyridin-2-amine
CID 114072745
3-bromo-1-methylsulfanyldibenzofuran
CID 19887832

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-difluoro-N,N-bis(2-methylsulfanylphenyl)aniline?
The IUPAC name of 4-bromo-2,6-difluoro-N,N-bis(2-methylsulfanylphenyl)aniline (CID 171441346) is 4-bromo-2,6-difluoro-N,N-bis(2-methylsulfanylphenyl)aniline.
What is the SMILES notation for 4-bromo-2,6-difluoro-N,N-bis(2-methylsulfanylphenyl)aniline?
The canonical SMILES for 4-bromo-2,6-difluoro-N,N-bis(2-methylsulfanylphenyl)aniline is CSc1ccccc1N(c1ccccc1SC)c1c(F)cc(Br)cc1F.
What is the InChIKey of 4-bromo-2,6-difluoro-N,N-bis(2-methylsulfanylphenyl)aniline?
The InChIKey is SVKSXZSLGNJRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrF2NS2/c1-25-18-9-5-3-7-16(18)24(17-8-4-6-10-19(17)26-2)20-14(22)11-13(21)12-15(20)23/h3-12H,1-2H3.
What are the key properties of 4-bromo-2,6-difluoro-N,N-bis(2-methylsulfanylphenyl)aniline?
4-bromo-2,6-difluoro-N,N-bis(2-methylsulfanylphenyl)aniline has a molecular weight of 452.39 g/mol, XLogP of 7.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,6-difluoro-N,N-bis(2-methylsulfanylphenyl)aniline is sourced from PubChem (CID 171441346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).