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

C13H11BrFNS — CID 43438726

IUPAC2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline
SMILESNc1ccccc1SCc1ccc(Br)cc1F
InChIInChI=1S/C13H11BrFNS/c14-10-6-5-9(11(15)7-10)8-17-13-4-2-1-3-12(13)16/h1-7H,8,16H2
InChIKeyCOGBCVZRFVVYDZ-UHFFFAOYSA-N
MW312.21 g/mol
LogP4.46
Rot. Bonds3

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

2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline (PubChem CID 43438726) has the molecular formula C13H11BrFNS and a molecular weight of 312.21 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline
PubChem CID43438726
Molecular FormulaC13H11BrFNS
Molecular Weight312.21 g/mol
Exact Mass310.98
IUPAC Name2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline
SMILESNc1ccccc1SCc1ccc(Br)cc1F
InChIInChI=1S/C13H11BrFNS/c14-10-6-5-9(11(15)7-10)8-17-13-4-2-1-3-12(13)16/h1-7H,8,16H2
InChIKeyCOGBCVZRFVVYDZ-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

4-bromo-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline
CID 79533025
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-methoxyaniline
CID 79518823
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-ethoxyaniline
CID 79527237
4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-methylaniline
CID 43381971
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyrimidine
CID 47095311
4-bromo-2-fluoro-1-[(4-fluorophenyl)sulfanylmethyl]benzene
CID 55027326
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]ethanamine
CID 43438727
4-bromo-2-[(4-bromo-2-chlorophenyl)methylsulfanyl]aniline
CID 113471038
5-fluoro-2-[(2-fluorophenyl)sulfanylmethyl]aniline
CID 64767853
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
CID 47110970
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-fluorobenzoic acid
CID 80557026
4-bromo-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline
CID 79533457

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline (CID 43438726) is 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline is Nc1ccccc1SCc1ccc(Br)cc1F.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline?
The InChIKey is COGBCVZRFVVYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNS/c14-10-6-5-9(11(15)7-10)8-17-13-4-2-1-3-12(13)16/h1-7H,8,16H2.
What are the key properties of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline?
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline 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-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline is sourced from PubChem (CID 43438726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).