4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-methylaniline

C14H13BrFNS — CID 43381971

IUPAC4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-methylaniline
SMILESCc1cc(N)ccc1SCc1ccc(Br)cc1F
InChIInChI=1S/C14H13BrFNS/c1-9-6-12(17)4-5-14(9)18-8-10-2-3-11(15)7-13(10)16/h2-7H,8,17H2,1H3
InChIKeyNOEMJYVUNVCIFM-UHFFFAOYSA-N
MW326.23 g/mol
LogP4.77
Rot. Bonds3

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

4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-methylaniline (PubChem CID 43381971) has the molecular formula C14H13BrFNS and a molecular weight of 326.23 g/mol. Its IUPAC name is 4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-methylaniline.

Molecular Properties

Compound Name4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-methylaniline
PubChem CID43381971
Molecular FormulaC14H13BrFNS
Molecular Weight326.23 g/mol
Exact Mass324.99
IUPAC Name4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-methylaniline
SMILESCc1cc(N)ccc1SCc1ccc(Br)cc1F
InChIInChI=1S/C14H13BrFNS/c1-9-6-12(17)4-5-14(9)18-8-10-2-3-11(15)7-13(10)16/h2-7H,8,17H2,1H3
InChIKeyNOEMJYVUNVCIFM-UHFFFAOYSA-N
XLogP4.77
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-methylaniline 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

4-[(5-bromo-2-fluorophenyl)methylsulfanyl]-3-methylaniline
CID 43303307
4-bromo-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline
CID 79533025
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline
CID 43438726
3-bromo-4-[(5-bromo-2-fluorophenyl)methylsulfanyl]aniline
CID 82841027
3-methyl-4-[(2-methylphenyl)methylsulfanyl]aniline
CID 43303257
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-methoxyaniline
CID 79518823
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
CID 47110970
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-ethoxyaniline
CID 79527237
4-[(3-fluorophenyl)methylsulfanyl]-3-methylaniline
CID 43303172
3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-methylaniline
CID 79140891
4-bromo-2-fluoro-1-[(4-fluorophenyl)sulfanylmethyl]benzene
CID 55027326
2-(4-bromo-2-fluorophenyl)-1-(3,5-dimethylphenyl)ethanamine
CID 115844396

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-methylaniline?
The IUPAC name of 4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-methylaniline (CID 43381971) is 4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-methylaniline.
What is the SMILES notation for 4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-methylaniline?
The canonical SMILES for 4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-methylaniline is Cc1cc(N)ccc1SCc1ccc(Br)cc1F.
What is the InChIKey of 4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-methylaniline?
The InChIKey is NOEMJYVUNVCIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNS/c1-9-6-12(17)4-5-14(9)18-8-10-2-3-11(15)7-13(10)16/h2-7H,8,17H2,1H3.
What are the key properties of 4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-methylaniline?
4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-methylaniline has a molecular weight of 326.23 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-methylaniline is sourced from PubChem (CID 43381971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).