3-bromo-N-(2,5-dichlorophenyl)sulfanyl-2,4-difluoroaniline

C12H6BrCl2F2NS — CID 156833236

IUPAC3-bromo-N-(2,5-dichlorophenyl)sulfanyl-2,4-difluoroaniline
SMILESFc1ccc(NSc2cc(Cl)ccc2Cl)c(F)c1Br
InChIInChI=1S/C12H6BrCl2F2NS/c13-11-8(16)3-4-9(12(11)17)18-19-10-5-6(14)1-2-7(10)15/h1-5,18H
InChIKeyRLLZDMIVOXANIR-UHFFFAOYSA-N
MW385.06 g/mol
LogP6.15
Rot. Bonds3

About 3-bromo-N-(2,5-dichlorophenyl)sulfanyl-2,4-difluoroaniline

3-bromo-N-(2,5-dichlorophenyl)sulfanyl-2,4-difluoroaniline (PubChem CID 156833236) has the molecular formula C12H6BrCl2F2NS and a molecular weight of 385.06 g/mol. Its IUPAC name is 3-bromo-N-(2,5-dichlorophenyl)sulfanyl-2,4-difluoroaniline.

Molecular Properties

Compound Name3-bromo-N-(2,5-dichlorophenyl)sulfanyl-2,4-difluoroaniline
PubChem CID156833236
Molecular FormulaC12H6BrCl2F2NS
Molecular Weight385.06 g/mol
Exact Mass382.87
IUPAC Name3-bromo-N-(2,5-dichlorophenyl)sulfanyl-2,4-difluoroaniline
SMILESFc1ccc(NSc2cc(Cl)ccc2Cl)c(F)c1Br
InChIInChI=1S/C12H6BrCl2F2NS/c13-11-8(16)3-4-9(12(11)17)18-19-10-5-6(14)1-2-7(10)15/h1-5,18H
InChIKeyRLLZDMIVOXANIR-UHFFFAOYSA-N
XLogP6.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.06
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[3-[(2,5-dichlorophenyl)sulfanylamino]-2,6-difluorophenyl]quinazolin-2-amine
CID 156833178
6-[3-[(2,5-dichlorophenyl)sulfanylamino]-2-fluorophenyl]quinazolin-2-amine
CID 156832923
[2,5-dichloro-3-(2,4-difluoro-3-methylanilino)sulfanylphenyl]methanol
CID 156833206
2-bromo-4-(2,5-dichlorophenyl)sulfanyl-3-fluorobenzenecarboximidamide
CID 107537045
2-bromo-4-[(2,5-dichlorophenyl)sulfanylmethyl]-1-fluorobenzene
CID 55193000
3-bromo-1-chloro-2-(difluoromethyl)-4-fluorobenzene
CID 119013054
5-chloro-N-(3,4-dichlorophenyl)sulfanyl-2-methylsulfanylaniline
CID 130412201
6-[2,6-difluoro-3-[(2,4,5-trichlorophenyl)sulfanylamino]phenyl]quinazolin-2-amine
CID 156832892
2-bromo-1,3-dichloro-4-fluorobenzene
CID 19779824
N,2,4-trichloroaniline
CID 134879862
2-bromo-4-(4-chloro-2-iodoanilino)-3-fluorobenzenecarbothioamide
CID 107635624
5-bromo-N-(4-chloro-2-fluorophenyl)-4-fluoropyridin-3-amine
CID 174161535

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2,5-dichlorophenyl)sulfanyl-2,4-difluoroaniline?
The IUPAC name of 3-bromo-N-(2,5-dichlorophenyl)sulfanyl-2,4-difluoroaniline (CID 156833236) is 3-bromo-N-(2,5-dichlorophenyl)sulfanyl-2,4-difluoroaniline.
What is the SMILES notation for 3-bromo-N-(2,5-dichlorophenyl)sulfanyl-2,4-difluoroaniline?
The canonical SMILES for 3-bromo-N-(2,5-dichlorophenyl)sulfanyl-2,4-difluoroaniline is Fc1ccc(NSc2cc(Cl)ccc2Cl)c(F)c1Br.
What is the InChIKey of 3-bromo-N-(2,5-dichlorophenyl)sulfanyl-2,4-difluoroaniline?
The InChIKey is RLLZDMIVOXANIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrCl2F2NS/c13-11-8(16)3-4-9(12(11)17)18-19-10-5-6(14)1-2-7(10)15/h1-5,18H.
What are the key properties of 3-bromo-N-(2,5-dichlorophenyl)sulfanyl-2,4-difluoroaniline?
3-bromo-N-(2,5-dichlorophenyl)sulfanyl-2,4-difluoroaniline has a molecular weight of 385.06 g/mol, XLogP of 6.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2,5-dichlorophenyl)sulfanyl-2,4-difluoroaniline is sourced from PubChem (CID 156833236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).