2-(2-bromophenyl)sulfanyl-4-fluoroaniline

C12H9BrFNS — CID 62378377

IUPAC2-(2-bromophenyl)sulfanyl-4-fluoroaniline
SMILESNc1ccc(F)cc1Sc1ccccc1Br
InChIInChI=1S/C12H9BrFNS/c13-9-3-1-2-4-11(9)16-12-7-8(14)5-6-10(12)15/h1-7H,15H2
InChIKeyXLWCPRSPPRSJAG-UHFFFAOYSA-N
MW298.18 g/mol
LogP4.32
Rot. Bonds2

About 2-(2-bromophenyl)sulfanyl-4-fluoroaniline

2-(2-bromophenyl)sulfanyl-4-fluoroaniline (PubChem CID 62378377) has the molecular formula C12H9BrFNS and a molecular weight of 298.18 g/mol. Its IUPAC name is 2-(2-bromophenyl)sulfanyl-4-fluoroaniline.

Molecular Properties

Compound Name2-(2-bromophenyl)sulfanyl-4-fluoroaniline
PubChem CID62378377
Molecular FormulaC12H9BrFNS
Molecular Weight298.18 g/mol
Exact Mass296.96
IUPAC Name2-(2-bromophenyl)sulfanyl-4-fluoroaniline
SMILESNc1ccc(F)cc1Sc1ccccc1Br
InChIInChI=1S/C12H9BrFNS/c13-9-3-1-2-4-11(9)16-12-7-8(14)5-6-10(12)15/h1-7H,15H2
InChIKeyXLWCPRSPPRSJAG-UHFFFAOYSA-N
XLogP4.32
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 54.32
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

2-(2-bromophenyl)sulfanyl-4-chloroaniline
CID 115469523
4-amino-3-(2-bromophenyl)sulfanylbenzonitrile
CID 113444406
4-amino-3-(2-bromophenyl)sulfanylbenzoic acid
CID 82795924
2-(2-bromophenyl)sulfanyl-5-fluoro-4-methoxyaniline
CID 63600017
4-fluoro-2-naphthalen-2-ylsulfanylaniline
CID 62376124
4-bromo-2-(2,4-difluorophenyl)sulfanylaniline
CID 65342766
2-(2-bromophenyl)sulfanyl-4-ethoxy-5-fluoroaniline
CID 55217243
1,4-bis[(2-bromophenyl)sulfanyl]-2,3,5,6-tetrafluorobenzene
CID 53349981
4-fluoro-2-[2-(2-fluorophenyl)sulfanylethylsulfanyl]aniline
CID 79147727
2-(2,4-dimethylphenyl)sulfanyl-4-fluoroaniline
CID 62378200
2-(2-bromophenyl)sulfanyl-5-nitroaniline
CID 62508141
4-(2-bromophenyl)sulfanyl-2-chloro-5-methylaniline
CID 113334525

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)sulfanyl-4-fluoroaniline?
The IUPAC name of 2-(2-bromophenyl)sulfanyl-4-fluoroaniline (CID 62378377) is 2-(2-bromophenyl)sulfanyl-4-fluoroaniline.
What is the SMILES notation for 2-(2-bromophenyl)sulfanyl-4-fluoroaniline?
The canonical SMILES for 2-(2-bromophenyl)sulfanyl-4-fluoroaniline is Nc1ccc(F)cc1Sc1ccccc1Br.
What is the InChIKey of 2-(2-bromophenyl)sulfanyl-4-fluoroaniline?
The InChIKey is XLWCPRSPPRSJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFNS/c13-9-3-1-2-4-11(9)16-12-7-8(14)5-6-10(12)15/h1-7H,15H2.
What are the key properties of 2-(2-bromophenyl)sulfanyl-4-fluoroaniline?
2-(2-bromophenyl)sulfanyl-4-fluoroaniline has a molecular weight of 298.18 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)sulfanyl-4-fluoroaniline is sourced from PubChem (CID 62378377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).