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

C13H11BrFNS — CID 24704576

IUPAC2-[(2-bromo-4-fluorophenyl)methylsulfanyl]aniline
SMILESNc1ccccc1SCc1ccc(F)cc1Br
InChIInChI=1S/C13H11BrFNS/c14-11-7-10(15)6-5-9(11)8-17-13-4-2-1-3-12(13)16/h1-7H,8,16H2
InChIKeyCICMPUIGHCUCKP-UHFFFAOYSA-N
MW312.21 g/mol
LogP4.46
Rot. Bonds3

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

2-[(2-bromo-4-fluorophenyl)methylsulfanyl]aniline (PubChem CID 24704576) has the molecular formula C13H11BrFNS and a molecular weight of 312.21 g/mol. Its IUPAC name is 2-[(2-bromo-4-fluorophenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name2-[(2-bromo-4-fluorophenyl)methylsulfanyl]aniline
PubChem CID24704576
Molecular FormulaC13H11BrFNS
Molecular Weight312.21 g/mol
Exact Mass310.98
IUPAC Name2-[(2-bromo-4-fluorophenyl)methylsulfanyl]aniline
SMILESNc1ccccc1SCc1ccc(F)cc1Br
InChIInChI=1S/C13H11BrFNS/c14-11-7-10(15)6-5-9(11)8-17-13-4-2-1-3-12(13)16/h1-7H,8,16H2
InChIKeyCICMPUIGHCUCKP-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'}

Analyze 2-[(2-bromo-4-fluorophenyl)methylsulfanyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(Benzylthio)aniline
CID 80616
2-[(2-Bromophenyl)sulfanyl]aniline
CID 12494174
2-[(3,5-Dibromophenyl)methylsulfanyl]aniline
CID 54585605
4-[(3,5-Dibromophenyl)methylsulfanyl]aniline
CID 54586603
2-[(4-Fluorophenyl)methylsulfanyl]aniline
CID 4369752
2-[(3-Phenyl-2-propenyl)sulfanyl]aniline
CID 5847849
4-{[(4-Fluorophenyl)sulfanyl]methyl}aniline
CID 4293259
2-[(Z)-2-phenylethenyl]sulfanylaniline
CID 101576260
2-[(1R)-1-(4-bromophenyl)prop-2-enyl]sulfanylaniline
CID 102460537
2-Fluoro-4-(phenylsulfanylmethyl)aniline
CID 293438
4-[(4-Fluorobenzyl)sulfanyl]aniline
CID 2782895
4-(Benzylsulfanyl)-2-fluoroaniline
CID 18698512

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-fluorophenyl)methylsulfanyl]aniline?
The IUPAC name of 2-[(2-bromo-4-fluorophenyl)methylsulfanyl]aniline (CID 24704576) is 2-[(2-bromo-4-fluorophenyl)methylsulfanyl]aniline.
What is the SMILES notation for 2-[(2-bromo-4-fluorophenyl)methylsulfanyl]aniline?
The canonical SMILES for 2-[(2-bromo-4-fluorophenyl)methylsulfanyl]aniline is Nc1ccccc1SCc1ccc(F)cc1Br.
What is the InChIKey of 2-[(2-bromo-4-fluorophenyl)methylsulfanyl]aniline?
The InChIKey is CICMPUIGHCUCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNS/c14-11-7-10(15)6-5-9(11)8-17-13-4-2-1-3-12(13)16/h1-7H,8,16H2.
What are the key properties of 2-[(2-bromo-4-fluorophenyl)methylsulfanyl]aniline?
2-[(2-bromo-4-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-[(2-bromo-4-fluorophenyl)methylsulfanyl]aniline is sourced from PubChem (CID 24704576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).