3-bromo-4-(2-fluoroethylsulfanyl)aniline

C8H9BrFNS — CID 82841634

IUPAC3-bromo-4-(2-fluoroethylsulfanyl)aniline
SMILESNc1ccc(SCCF)c(Br)c1
InChIInChI=1S/C8H9BrFNS/c9-7-5-6(11)1-2-8(7)12-4-3-10/h1-2,5H,3-4,11H2
InChIKeyJLUBNDVKQGPBED-UHFFFAOYSA-N
MW250.14 g/mol
LogP3.09
Rot. Bonds3

About 3-bromo-4-(2-fluoroethylsulfanyl)aniline

3-bromo-4-(2-fluoroethylsulfanyl)aniline (PubChem CID 82841634) has the molecular formula C8H9BrFNS and a molecular weight of 250.14 g/mol. Its IUPAC name is 3-bromo-4-(2-fluoroethylsulfanyl)aniline.

Molecular Properties

Compound Name3-bromo-4-(2-fluoroethylsulfanyl)aniline
PubChem CID82841634
Molecular FormulaC8H9BrFNS
Molecular Weight250.14 g/mol
Exact Mass248.96
IUPAC Name3-bromo-4-(2-fluoroethylsulfanyl)aniline
SMILESNc1ccc(SCCF)c(Br)c1
InChIInChI=1S/C8H9BrFNS/c9-7-5-6(11)1-2-8(7)12-4-3-10/h1-2,5H,3-4,11H2
InChIKeyJLUBNDVKQGPBED-UHFFFAOYSA-N
XLogP3.09
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.14
LogP ≤ 53.09
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

3-bromo-4-[3-(dimethylamino)propylsulfanyl]aniline
CID 114525561
4-(2-aminoethylsulfanyl)-3-fluoroaniline
CID 61320399
4-(2-fluoroethylsulfanyl)-3-methoxyaniline
CID 80694260
3-bromo-4-(3-methoxy-3-methylbutyl)sulfanylaniline
CID 103034020
3-bromo-4-[(5-bromo-2-fluorophenyl)methylsulfanyl]aniline
CID 82841027
3-bromo-4-(2-methylbutylsulfanyl)aniline
CID 82841459
3-(4-amino-2-bromophenyl)sulfanyl-N-cyclopropylpropanamide
CID 82841438
4-(1-adamantylmethylsulfanyl)-3-bromoaniline
CID 82838899
3-bromo-4-[(5-bromothiophen-3-yl)methylsulfanyl]aniline
CID 82841831
3-bromo-4-[(2,6-dichlorophenyl)methylsulfanyl]aniline
CID 82840673
2-[(4-amino-2-bromophenyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid
CID 82841964
2-(4-amino-2-bromophenyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 82841648

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-fluoroethylsulfanyl)aniline?
The IUPAC name of 3-bromo-4-(2-fluoroethylsulfanyl)aniline (CID 82841634) is 3-bromo-4-(2-fluoroethylsulfanyl)aniline.
What is the SMILES notation for 3-bromo-4-(2-fluoroethylsulfanyl)aniline?
The canonical SMILES for 3-bromo-4-(2-fluoroethylsulfanyl)aniline is Nc1ccc(SCCF)c(Br)c1.
What is the InChIKey of 3-bromo-4-(2-fluoroethylsulfanyl)aniline?
The InChIKey is JLUBNDVKQGPBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrFNS/c9-7-5-6(11)1-2-8(7)12-4-3-10/h1-2,5H,3-4,11H2.
What are the key properties of 3-bromo-4-(2-fluoroethylsulfanyl)aniline?
3-bromo-4-(2-fluoroethylsulfanyl)aniline has a molecular weight of 250.14 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-fluoroethylsulfanyl)aniline is sourced from PubChem (CID 82841634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).