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

C13H10Br2FNS — CID 79533025

IUPAC4-bromo-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline
SMILESNc1ccc(Br)cc1SCc1ccc(Br)cc1F
InChIInChI=1S/C13H10Br2FNS/c14-9-2-1-8(11(16)5-9)7-18-13-6-10(15)3-4-12(13)17/h1-6H,7,17H2
InChIKeyCSEQNHPSHMRNBP-UHFFFAOYSA-N
MW391.10 g/mol
LogP5.23
Rot. Bonds3

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

4-bromo-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline (PubChem CID 79533025) has the molecular formula C13H10Br2FNS and a molecular weight of 391.10 g/mol. Its IUPAC name is 4-bromo-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-bromo-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline
PubChem CID79533025
Molecular FormulaC13H10Br2FNS
Molecular Weight391.10 g/mol
Exact Mass388.89
IUPAC Name4-bromo-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline
SMILESNc1ccc(Br)cc1SCc1ccc(Br)cc1F
InChIInChI=1S/C13H10Br2FNS/c14-9-2-1-8(11(16)5-9)7-18-13-6-10(15)3-4-12(13)17/h1-6H,7,17H2
InChIKeyCSEQNHPSHMRNBP-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

2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline
CID 43438726
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-methoxyaniline
CID 79518823
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-ethoxyaniline
CID 79527237
4-bromo-2-[(4-bromo-2-chlorophenyl)methylsulfanyl]aniline
CID 113471038
4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-methylaniline
CID 43381971
4-bromo-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline
CID 79533457
4-bromo-2-[(2-chloro-3-pyridinyl)methylsulfanyl]aniline
CID 79533944
2-[2-[(2-amino-5-bromophenyl)sulfanylmethyl]phenyl]acetic acid
CID 115461031
4-[(2-amino-5-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid
CID 102765914
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-fluorobenzoic acid
CID 80557026
4-bromo-2-fluoro-1-[(4-fluorophenyl)sulfanylmethyl]benzene
CID 55027326
4-bromo-2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]aniline
CID 79524669

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline?
The IUPAC name of 4-bromo-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline (CID 79533025) is 4-bromo-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline.
What is the SMILES notation for 4-bromo-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline?
The canonical SMILES for 4-bromo-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline is Nc1ccc(Br)cc1SCc1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline?
The InChIKey is CSEQNHPSHMRNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2FNS/c14-9-2-1-8(11(16)5-9)7-18-13-6-10(15)3-4-12(13)17/h1-6H,7,17H2.
What are the key properties of 4-bromo-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline?
4-bromo-2-[(4-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 4-bromo-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline is sourced from PubChem (CID 79533025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).