4-bromo-2-(2,4-difluorophenyl)sulfanylaniline

C12H8BrF2NS — CID 65342766

IUPAC4-bromo-2-(2,4-difluorophenyl)sulfanylaniline
SMILESNc1ccc(Br)cc1Sc1ccc(F)cc1F
InChIInChI=1S/C12H8BrF2NS/c13-7-1-3-10(16)12(5-7)17-11-4-2-8(14)6-9(11)15/h1-6H,16H2
InChIKeyCASNGRKEPRMBDG-UHFFFAOYSA-N
MW316.17 g/mol
LogP4.46
Rot. Bonds2

About 4-bromo-2-(2,4-difluorophenyl)sulfanylaniline

4-bromo-2-(2,4-difluorophenyl)sulfanylaniline (PubChem CID 65342766) has the molecular formula C12H8BrF2NS and a molecular weight of 316.17 g/mol. Its IUPAC name is 4-bromo-2-(2,4-difluorophenyl)sulfanylaniline.

Molecular Properties

Compound Name4-bromo-2-(2,4-difluorophenyl)sulfanylaniline
PubChem CID65342766
Molecular FormulaC12H8BrF2NS
Molecular Weight316.17 g/mol
Exact Mass314.95
IUPAC Name4-bromo-2-(2,4-difluorophenyl)sulfanylaniline
SMILESNc1ccc(Br)cc1Sc1ccc(F)cc1F
InChIInChI=1S/C12H8BrF2NS/c13-7-1-3-10(16)12(5-7)17-11-4-2-8(14)6-9(11)15/h1-6H,16H2
InChIKeyCASNGRKEPRMBDG-UHFFFAOYSA-N
XLogP4.46
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.17
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(2,4-difluorophenyl)sulfanylaniline
CID 43345448
1-[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]-N-methylethanamine
CID 82969297
1-[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]-N-methylmethanamine
CID 63809929
5-chloro-2-(2,4-difluorophenyl)sulfanylaniline
CID 43345451
2-(2-bromophenyl)sulfanyl-4-fluoroaniline
CID 62378377
2-(2,4-difluorophenyl)sulfanyl-5-fluoro-4-methoxyaniline
CID 55217046
N-[[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63807464
4-bromo-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline
CID 79533025
2-(2,4-dimethylphenyl)sulfanyl-4-fluoroaniline
CID 62378200
methyl 3-amino-4-(2,4-difluorophenyl)sulfanylbenzoate
CID 61307929
2-(2,4-difluorophenyl)sulfanyl-5-methylsulfonylaniline
CID 43448248
4-bromo-1-(4-ethylphenyl)sulfanyl-2-fluorobenzene
CID 91877705

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2,4-difluorophenyl)sulfanylaniline?
The IUPAC name of 4-bromo-2-(2,4-difluorophenyl)sulfanylaniline (CID 65342766) is 4-bromo-2-(2,4-difluorophenyl)sulfanylaniline.
What is the SMILES notation for 4-bromo-2-(2,4-difluorophenyl)sulfanylaniline?
The canonical SMILES for 4-bromo-2-(2,4-difluorophenyl)sulfanylaniline is Nc1ccc(Br)cc1Sc1ccc(F)cc1F.
What is the InChIKey of 4-bromo-2-(2,4-difluorophenyl)sulfanylaniline?
The InChIKey is CASNGRKEPRMBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF2NS/c13-7-1-3-10(16)12(5-7)17-11-4-2-8(14)6-9(11)15/h1-6H,16H2.
What are the key properties of 4-bromo-2-(2,4-difluorophenyl)sulfanylaniline?
4-bromo-2-(2,4-difluorophenyl)sulfanylaniline has a molecular weight of 316.17 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2,4-difluorophenyl)sulfanylaniline is sourced from PubChem (CID 65342766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).