4-bromo-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline

C13H10BrClFNS — CID 79533457

IUPAC4-bromo-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline
SMILESNc1ccc(Br)cc1SCc1c(F)cccc1Cl
InChIInChI=1S/C13H10BrClFNS/c14-8-4-5-12(17)13(6-8)18-7-9-10(15)2-1-3-11(9)16/h1-6H,7,17H2
InChIKeyQZPXBTBFVUVNBF-UHFFFAOYSA-N
MW346.65 g/mol
LogP5.12
Rot. Bonds3

About 4-bromo-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline

4-bromo-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline (PubChem CID 79533457) has the molecular formula C13H10BrClFNS and a molecular weight of 346.65 g/mol. Its IUPAC name is 4-bromo-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-bromo-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline
PubChem CID79533457
Molecular FormulaC13H10BrClFNS
Molecular Weight346.65 g/mol
Exact Mass344.94
IUPAC Name4-bromo-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline
SMILESNc1ccc(Br)cc1SCc1c(F)cccc1Cl
InChIInChI=1S/C13H10BrClFNS/c14-8-4-5-12(17)13(6-8)18-7-9-10(15)2-1-3-11(9)16/h1-6H,7,17H2
InChIKeyQZPXBTBFVUVNBF-UHFFFAOYSA-N
XLogP5.12
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.65
LogP ≤ 55.12
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
4-bromo-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline
CID 79533025
4-bromo-2-[(4-bromo-2-chlorophenyl)methylsulfanyl]aniline
CID 113471038
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline
CID 79133653
2-[(3-bromophenyl)methylsulfanyl]-4-chloroaniline
CID 79527806
2-chloro-4-[(2,6-difluorophenyl)methylsulfanyl]aniline
CID 114930416
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline
CID 43438726
5-bromo-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-oxidopyridin-1-ium
CID 71321026
4-bromo-2-[(2-chloro-3-pyridinyl)methylsulfanyl]aniline
CID 79533944
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridin-3-amine
CID 43300706
1-(5-bromo-2-fluorophenyl)-2-(2-chloro-6-fluorophenyl)ethanol
CID 63017670
1,2-dichloro-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]benzene
CID 2804332

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline?
The IUPAC name of 4-bromo-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline (CID 79533457) is 4-bromo-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline.
What is the SMILES notation for 4-bromo-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline?
The canonical SMILES for 4-bromo-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline is Nc1ccc(Br)cc1SCc1c(F)cccc1Cl.
What is the InChIKey of 4-bromo-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline?
The InChIKey is QZPXBTBFVUVNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClFNS/c14-8-4-5-12(17)13(6-8)18-7-9-10(15)2-1-3-11(9)16/h1-6H,7,17H2.
What are the key properties of 4-bromo-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline?
4-bromo-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline has a molecular weight of 346.65 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline is sourced from PubChem (CID 79533457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).