2-[(2-bromophenyl)sulfanylmethyl]-3-fluoroaniline

C13H11BrFNS — CID 55201347

IUPAC2-[(2-bromophenyl)sulfanylmethyl]-3-fluoroaniline
SMILESNc1cccc(F)c1CSc1ccccc1Br
InChIInChI=1S/C13H11BrFNS/c14-10-4-1-2-7-13(10)17-8-9-11(15)5-3-6-12(9)16/h1-7H,8,16H2
InChIKeyAHEIHYOKQYJGFY-UHFFFAOYSA-N
MW312.21 g/mol
LogP4.46
Rot. Bonds3

About 2-[(2-bromophenyl)sulfanylmethyl]-3-fluoroaniline

2-[(2-bromophenyl)sulfanylmethyl]-3-fluoroaniline (PubChem CID 55201347) has the molecular formula C13H11BrFNS and a molecular weight of 312.21 g/mol. Its IUPAC name is 2-[(2-bromophenyl)sulfanylmethyl]-3-fluoroaniline.

Molecular Properties

Compound Name2-[(2-bromophenyl)sulfanylmethyl]-3-fluoroaniline
PubChem CID55201347
Molecular FormulaC13H11BrFNS
Molecular Weight312.21 g/mol
Exact Mass310.98
IUPAC Name2-[(2-bromophenyl)sulfanylmethyl]-3-fluoroaniline
SMILESNc1cccc(F)c1CSc1ccccc1Br
InChIInChI=1S/C13H11BrFNS/c14-10-4-1-2-7-13(10)17-8-9-11(15)5-3-6-12(9)16/h1-7H,8,16H2
InChIKeyAHEIHYOKQYJGFY-UHFFFAOYSA-N
XLogP4.46
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
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

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline
CID 2780046
2-[(2-bromophenyl)sulfinylmethyl]-3-fluoroaniline
CID 63330729
4-[(2,6-difluorophenyl)methylsulfanyl]-3-fluoroaniline
CID 114930393
3-bromo-2-[(2,5-dichlorophenyl)sulfanylmethyl]aniline
CID 43349828
2-[[(2-bromophenyl)methyl-methylamino]methyl]-3-fluoroaniline
CID 63331058
2-[(2-bromophenyl)sulfanylmethyl]-5-chloroaniline
CID 62102418
2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-6-methylaniline
CID 106264276
4-bromo-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline
CID 79533457
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline
CID 43438726
2-[[3,5-bis[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline
CID 11341583
3-bromo-2-(naphthalen-2-ylsulfanylmethyl)aniline
CID 43519161
(2-amino-6-fluorophenyl)methylazanium
CID 7144995

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)sulfanylmethyl]-3-fluoroaniline?
The IUPAC name of 2-[(2-bromophenyl)sulfanylmethyl]-3-fluoroaniline (CID 55201347) is 2-[(2-bromophenyl)sulfanylmethyl]-3-fluoroaniline.
What is the SMILES notation for 2-[(2-bromophenyl)sulfanylmethyl]-3-fluoroaniline?
The canonical SMILES for 2-[(2-bromophenyl)sulfanylmethyl]-3-fluoroaniline is Nc1cccc(F)c1CSc1ccccc1Br.
What is the InChIKey of 2-[(2-bromophenyl)sulfanylmethyl]-3-fluoroaniline?
The InChIKey is AHEIHYOKQYJGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNS/c14-10-4-1-2-7-13(10)17-8-9-11(15)5-3-6-12(9)16/h1-7H,8,16H2.
What are the key properties of 2-[(2-bromophenyl)sulfanylmethyl]-3-fluoroaniline?
2-[(2-bromophenyl)sulfanylmethyl]-3-fluoroaniline has a molecular weight of 312.21 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)sulfanylmethyl]-3-fluoroaniline is sourced from PubChem (CID 55201347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).