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

C14H13BrFNS — CID 43302803

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

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

4-[(3-bromo-4-fluorophenyl)methylsulfanyl]-3-methylaniline (PubChem CID 43302803) has the molecular formula C14H13BrFNS and a molecular weight of 326.23 g/mol. Its IUPAC name is 4-[(3-bromo-4-fluorophenyl)methylsulfanyl]-3-methylaniline.

Molecular Properties

Compound Name4-[(3-bromo-4-fluorophenyl)methylsulfanyl]-3-methylaniline
PubChem CID43302803
Molecular FormulaC14H13BrFNS
Molecular Weight326.23 g/mol
Exact Mass324.99
IUPAC Name4-[(3-bromo-4-fluorophenyl)methylsulfanyl]-3-methylaniline
SMILESCc1cc(N)ccc1SCc1ccc(F)c(Br)c1
InChIInChI=1S/C14H13BrFNS/c1-9-6-11(17)3-5-14(9)18-8-10-2-4-13(16)12(15)7-10/h2-7H,8,17H2,1H3
InChIKeyUYJPFZFCUPYWAY-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-fluorophenyl)methylsulfanyl]-3-methylaniline?
The IUPAC name of 4-[(3-bromo-4-fluorophenyl)methylsulfanyl]-3-methylaniline (CID 43302803) is 4-[(3-bromo-4-fluorophenyl)methylsulfanyl]-3-methylaniline.
What is the SMILES notation for 4-[(3-bromo-4-fluorophenyl)methylsulfanyl]-3-methylaniline?
The canonical SMILES for 4-[(3-bromo-4-fluorophenyl)methylsulfanyl]-3-methylaniline is Cc1cc(N)ccc1SCc1ccc(F)c(Br)c1.
What is the InChIKey of 4-[(3-bromo-4-fluorophenyl)methylsulfanyl]-3-methylaniline?
The InChIKey is UYJPFZFCUPYWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNS/c1-9-6-11(17)3-5-14(9)18-8-10-2-4-13(16)12(15)7-10/h2-7H,8,17H2,1H3.
What are the key properties of 4-[(3-bromo-4-fluorophenyl)methylsulfanyl]-3-methylaniline?
4-[(3-bromo-4-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-[(3-bromo-4-fluorophenyl)methylsulfanyl]-3-methylaniline is sourced from PubChem (CID 43302803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).