4-[(3,5-dimethylphenyl)methylsulfanyl]-3-fluoroaniline

C15H16FNS — CID 43303669

IUPAC4-[(3,5-dimethylphenyl)methylsulfanyl]-3-fluoroaniline
SMILESCc1cc(C)cc(CSc2ccc(N)cc2F)c1
InChIInChI=1S/C15H16FNS/c1-10-5-11(2)7-12(6-10)9-18-15-4-3-13(17)8-14(15)16/h3-8H,9,17H2,1-2H3
InChIKeyRYPGLKCECQRYNF-UHFFFAOYSA-N
MW261.37 g/mol
LogP4.32
Rot. Bonds3

About 4-[(3,5-dimethylphenyl)methylsulfanyl]-3-fluoroaniline

4-[(3,5-dimethylphenyl)methylsulfanyl]-3-fluoroaniline (PubChem CID 43303669) has the molecular formula C15H16FNS and a molecular weight of 261.37 g/mol. Its IUPAC name is 4-[(3,5-dimethylphenyl)methylsulfanyl]-3-fluoroaniline.

Molecular Properties

Compound Name4-[(3,5-dimethylphenyl)methylsulfanyl]-3-fluoroaniline
PubChem CID43303669
Molecular FormulaC15H16FNS
Molecular Weight261.37 g/mol
Exact Mass261.10
IUPAC Name4-[(3,5-dimethylphenyl)methylsulfanyl]-3-fluoroaniline
SMILESCc1cc(C)cc(CSc2ccc(N)cc2F)c1
InChIInChI=1S/C15H16FNS/c1-10-5-11(2)7-12(6-10)9-18-15-4-3-13(17)8-14(15)16/h3-8H,9,17H2,1-2H3
InChIKeyRYPGLKCECQRYNF-UHFFFAOYSA-N
XLogP4.32
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 54.32
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-[(3,5-dimethylphenyl)methylsulfanyl]-3-fluoroaniline?
The IUPAC name of 4-[(3,5-dimethylphenyl)methylsulfanyl]-3-fluoroaniline (CID 43303669) is 4-[(3,5-dimethylphenyl)methylsulfanyl]-3-fluoroaniline.
What is the SMILES notation for 4-[(3,5-dimethylphenyl)methylsulfanyl]-3-fluoroaniline?
The canonical SMILES for 4-[(3,5-dimethylphenyl)methylsulfanyl]-3-fluoroaniline is Cc1cc(C)cc(CSc2ccc(N)cc2F)c1.
What is the InChIKey of 4-[(3,5-dimethylphenyl)methylsulfanyl]-3-fluoroaniline?
The InChIKey is RYPGLKCECQRYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNS/c1-10-5-11(2)7-12(6-10)9-18-15-4-3-13(17)8-14(15)16/h3-8H,9,17H2,1-2H3.
What are the key properties of 4-[(3,5-dimethylphenyl)methylsulfanyl]-3-fluoroaniline?
4-[(3,5-dimethylphenyl)methylsulfanyl]-3-fluoroaniline has a molecular weight of 261.37 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethylphenyl)methylsulfanyl]-3-fluoroaniline is sourced from PubChem (CID 43303669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).