5-fluoro-2-[(3-methylphenyl)methylsulfanyl]aniline

C14H14FNS — CID 43304357

IUPAC5-fluoro-2-[(3-methylphenyl)methylsulfanyl]aniline
SMILESCc1cccc(CSc2ccc(F)cc2N)c1
InChIInChI=1S/C14H14FNS/c1-10-3-2-4-11(7-10)9-17-14-6-5-12(15)8-13(14)16/h2-8H,9,16H2,1H3
InChIKeyGIFNKHGEFQDPJZ-UHFFFAOYSA-N
MW247.34 g/mol
LogP4.01
Rot. Bonds3

About 5-fluoro-2-[(3-methylphenyl)methylsulfanyl]aniline

5-fluoro-2-[(3-methylphenyl)methylsulfanyl]aniline (PubChem CID 43304357) has the molecular formula C14H14FNS and a molecular weight of 247.34 g/mol. Its IUPAC name is 5-fluoro-2-[(3-methylphenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name5-fluoro-2-[(3-methylphenyl)methylsulfanyl]aniline
PubChem CID43304357
Molecular FormulaC14H14FNS
Molecular Weight247.34 g/mol
Exact Mass247.08
IUPAC Name5-fluoro-2-[(3-methylphenyl)methylsulfanyl]aniline
SMILESCc1cccc(CSc2ccc(F)cc2N)c1
InChIInChI=1S/C14H14FNS/c1-10-3-2-4-11(7-10)9-17-14-6-5-12(15)8-13(14)16/h2-8H,9,16H2,1H3
InChIKeyGIFNKHGEFQDPJZ-UHFFFAOYSA-N
XLogP4.01
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 54.01
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 5-fluoro-2-[(3-methylphenyl)methylsulfanyl]aniline?
The IUPAC name of 5-fluoro-2-[(3-methylphenyl)methylsulfanyl]aniline (CID 43304357) is 5-fluoro-2-[(3-methylphenyl)methylsulfanyl]aniline.
What is the SMILES notation for 5-fluoro-2-[(3-methylphenyl)methylsulfanyl]aniline?
The canonical SMILES for 5-fluoro-2-[(3-methylphenyl)methylsulfanyl]aniline is Cc1cccc(CSc2ccc(F)cc2N)c1.
What is the InChIKey of 5-fluoro-2-[(3-methylphenyl)methylsulfanyl]aniline?
The InChIKey is GIFNKHGEFQDPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNS/c1-10-3-2-4-11(7-10)9-17-14-6-5-12(15)8-13(14)16/h2-8H,9,16H2,1H3.
What are the key properties of 5-fluoro-2-[(3-methylphenyl)methylsulfanyl]aniline?
5-fluoro-2-[(3-methylphenyl)methylsulfanyl]aniline has a molecular weight of 247.34 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(3-methylphenyl)methylsulfanyl]aniline is sourced from PubChem (CID 43304357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).