4-[(5-bromo-2-fluorophenyl)methylsulfanyl]-3-methylaniline

C14H13BrFNS — CID 43303307

IUPAC4-[(5-bromo-2-fluorophenyl)methylsulfanyl]-3-methylaniline
SMILESCc1cc(N)ccc1SCc1cc(Br)ccc1F
InChIInChI=1S/C14H13BrFNS/c1-9-6-12(17)3-5-14(9)18-8-10-7-11(15)2-4-13(10)16/h2-7H,8,17H2,1H3
InChIKeyOJNIBTLMVNIYQO-UHFFFAOYSA-N
MW326.23 g/mol
LogP4.77
Rot. Bonds3

About 4-[(5-bromo-2-fluorophenyl)methylsulfanyl]-3-methylaniline

4-[(5-bromo-2-fluorophenyl)methylsulfanyl]-3-methylaniline (PubChem CID 43303307) has the molecular formula C14H13BrFNS and a molecular weight of 326.23 g/mol. Its IUPAC name is 4-[(5-bromo-2-fluorophenyl)methylsulfanyl]-3-methylaniline.

Molecular Properties

Compound Name4-[(5-bromo-2-fluorophenyl)methylsulfanyl]-3-methylaniline
PubChem CID43303307
Molecular FormulaC14H13BrFNS
Molecular Weight326.23 g/mol
Exact Mass324.99
IUPAC Name4-[(5-bromo-2-fluorophenyl)methylsulfanyl]-3-methylaniline
SMILESCc1cc(N)ccc1SCc1cc(Br)ccc1F
InChIInChI=1S/C14H13BrFNS/c1-9-6-12(17)3-5-14(9)18-8-10-7-11(15)2-4-13(10)16/h2-7H,8,17H2,1H3
InChIKeyOJNIBTLMVNIYQO-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-[(5-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-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-methylaniline
CID 43381971
3-bromo-4-[(5-bromo-2-fluorophenyl)methylsulfanyl]aniline
CID 82841027
3-methyl-4-[(2-methylphenyl)methylsulfanyl]aniline
CID 43303257
4-[(3-fluorophenyl)methylsulfanyl]-3-methylaniline
CID 43303172
3-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzoic acid
CID 107452029
3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-methylaniline
CID 79140891
1-(4-aminophenyl)-2-(5-bromo-2-fluorophenyl)ethanol
CID 106695425
4-[(2-bromo-5-fluorophenyl)methylsulfanyl]-3-fluoroaniline
CID 43303356
4-[[(5-bromo-2-fluorophenyl)methyl-propan-2-ylamino]methyl]aniline
CID 43460126
3-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-4-fluorobenzamide
CID 79836686
3-[(4-amino-2-chlorophenyl)sulfanylmethyl]-4-fluorobenzamide
CID 43305542
4-bromo-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline
CID 79533025

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-fluorophenyl)methylsulfanyl]-3-methylaniline?
The IUPAC name of 4-[(5-bromo-2-fluorophenyl)methylsulfanyl]-3-methylaniline (CID 43303307) is 4-[(5-bromo-2-fluorophenyl)methylsulfanyl]-3-methylaniline.
What is the SMILES notation for 4-[(5-bromo-2-fluorophenyl)methylsulfanyl]-3-methylaniline?
The canonical SMILES for 4-[(5-bromo-2-fluorophenyl)methylsulfanyl]-3-methylaniline is Cc1cc(N)ccc1SCc1cc(Br)ccc1F.
What is the InChIKey of 4-[(5-bromo-2-fluorophenyl)methylsulfanyl]-3-methylaniline?
The InChIKey is OJNIBTLMVNIYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNS/c1-9-6-12(17)3-5-14(9)18-8-10-7-11(15)2-4-13(10)16/h2-7H,8,17H2,1H3.
What are the key properties of 4-[(5-bromo-2-fluorophenyl)methylsulfanyl]-3-methylaniline?
4-[(5-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-[(5-bromo-2-fluorophenyl)methylsulfanyl]-3-methylaniline is sourced from PubChem (CID 43303307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).