3-bromo-4-[(5-bromo-2-fluorophenyl)methylsulfanyl]aniline

C13H10Br2FNS — CID 82841027

IUPAC3-bromo-4-[(5-bromo-2-fluorophenyl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2cc(Br)ccc2F)c(Br)c1
InChIInChI=1S/C13H10Br2FNS/c14-9-1-3-12(16)8(5-9)7-18-13-4-2-10(17)6-11(13)15/h1-6H,7,17H2
InChIKeyXHWHOOQURAIASE-UHFFFAOYSA-N
MW391.10 g/mol
LogP5.23
Rot. Bonds3

About 3-bromo-4-[(5-bromo-2-fluorophenyl)methylsulfanyl]aniline

3-bromo-4-[(5-bromo-2-fluorophenyl)methylsulfanyl]aniline (PubChem CID 82841027) has the molecular formula C13H10Br2FNS and a molecular weight of 391.10 g/mol. Its IUPAC name is 3-bromo-4-[(5-bromo-2-fluorophenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[(5-bromo-2-fluorophenyl)methylsulfanyl]aniline
PubChem CID82841027
Molecular FormulaC13H10Br2FNS
Molecular Weight391.10 g/mol
Exact Mass388.89
IUPAC Name3-bromo-4-[(5-bromo-2-fluorophenyl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2cc(Br)ccc2F)c(Br)c1
InChIInChI=1S/C13H10Br2FNS/c14-9-1-3-12(16)8(5-9)7-18-13-4-2-10(17)6-11(13)15/h1-6H,7,17H2
InChIKeyXHWHOOQURAIASE-UHFFFAOYSA-N
XLogP5.23
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.10
LogP ≤ 55.23
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

4-[(5-bromo-2-fluorophenyl)methylsulfanyl]-3-methylaniline
CID 43303307
4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-methylaniline
CID 43381971
3-bromo-4-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]aniline
CID 82838735
4-[(2-bromo-5-fluorophenyl)methylsulfanyl]-3-fluoroaniline
CID 43303356
3-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzoic acid
CID 107452029
3-bromo-4-(2-fluoroethylsulfanyl)aniline
CID 82841634
1-(4-aminophenyl)-2-(5-bromo-2-fluorophenyl)ethanol
CID 106695425
3-bromo-4-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]aniline
CID 82841653
4-bromo-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline
CID 79533025
4-[(4-amino-2-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid
CID 102765952
4-bromo-2-[(5-bromo-2-fluorophenyl)methylsulfanyl]benzoic acid
CID 115381798
3-bromo-4-(quinolin-4-ylmethylsulfanyl)aniline
CID 82840672

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(5-bromo-2-fluorophenyl)methylsulfanyl]aniline?
The IUPAC name of 3-bromo-4-[(5-bromo-2-fluorophenyl)methylsulfanyl]aniline (CID 82841027) is 3-bromo-4-[(5-bromo-2-fluorophenyl)methylsulfanyl]aniline.
What is the SMILES notation for 3-bromo-4-[(5-bromo-2-fluorophenyl)methylsulfanyl]aniline?
The canonical SMILES for 3-bromo-4-[(5-bromo-2-fluorophenyl)methylsulfanyl]aniline is Nc1ccc(SCc2cc(Br)ccc2F)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(5-bromo-2-fluorophenyl)methylsulfanyl]aniline?
The InChIKey is XHWHOOQURAIASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2FNS/c14-9-1-3-12(16)8(5-9)7-18-13-4-2-10(17)6-11(13)15/h1-6H,7,17H2.
What are the key properties of 3-bromo-4-[(5-bromo-2-fluorophenyl)methylsulfanyl]aniline?
3-bromo-4-[(5-bromo-2-fluorophenyl)methylsulfanyl]aniline has a molecular weight of 391.10 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(5-bromo-2-fluorophenyl)methylsulfanyl]aniline is sourced from PubChem (CID 82841027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).