5-fluoro-2-(pyridin-4-ylmethylsulfanyl)aniline

C12H11FN2S — CID 43304430

IUPAC5-fluoro-2-(pyridin-4-ylmethylsulfanyl)aniline
SMILESNc1cc(F)ccc1SCc1ccncc1
InChIInChI=1S/C12H11FN2S/c13-10-1-2-12(11(14)7-10)16-8-9-3-5-15-6-4-9/h1-7H,8,14H2
InChIKeyZPLGFZPXYLWYBY-UHFFFAOYSA-N
MW234.30 g/mol
LogP3.10
Rot. Bonds3

About 5-fluoro-2-(pyridin-4-ylmethylsulfanyl)aniline

5-fluoro-2-(pyridin-4-ylmethylsulfanyl)aniline (PubChem CID 43304430) has the molecular formula C12H11FN2S and a molecular weight of 234.30 g/mol. Its IUPAC name is 5-fluoro-2-(pyridin-4-ylmethylsulfanyl)aniline.

Molecular Properties

Compound Name5-fluoro-2-(pyridin-4-ylmethylsulfanyl)aniline
PubChem CID43304430
Molecular FormulaC12H11FN2S
Molecular Weight234.30 g/mol
Exact Mass234.06
IUPAC Name5-fluoro-2-(pyridin-4-ylmethylsulfanyl)aniline
SMILESNc1cc(F)ccc1SCc1ccncc1
InChIInChI=1S/C12H11FN2S/c13-10-1-2-12(11(14)7-10)16-8-9-3-5-15-6-4-9/h1-7H,8,14H2
InChIKeyZPLGFZPXYLWYBY-UHFFFAOYSA-N
XLogP3.10
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-[(4-propan-2-ylphenyl)methylsulfanyl]aniline
CID 43304284
2-(pyridin-4-ylmethylsulfanyl)aniline
CID 12618215
5-fluoro-2-[(4-methoxyphenyl)methylsulfanyl]aniline
CID 43304406
5-fluoro-2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]aniline
CID 43303950
2-[(4-fluorophenyl)methylsulfanyl]-5-methylaniline
CID 43302719
2-[(2-chloro-3-pyridinyl)methylsulfanyl]-5-fluoroaniline
CID 62470374
5-fluoro-2-[(4-fluoro-2-methylphenyl)methylsulfanyl]aniline
CID 114346132
4-[(3-fluorophenyl)methylsulfanyl]pyridin-3-amine
CID 43300012
5-[(2-amino-4-fluorophenyl)sulfanylmethyl]-N-methylpyridin-2-amine
CID 143516885
5-fluoro-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]aniline
CID 43304322
5-fluoro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 43304327
4-[(2-bromo-4-fluorophenyl)methylsulfanyl]pyridin-3-amine
CID 43300126

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(pyridin-4-ylmethylsulfanyl)aniline?
The IUPAC name of 5-fluoro-2-(pyridin-4-ylmethylsulfanyl)aniline (CID 43304430) is 5-fluoro-2-(pyridin-4-ylmethylsulfanyl)aniline.
What is the SMILES notation for 5-fluoro-2-(pyridin-4-ylmethylsulfanyl)aniline?
The canonical SMILES for 5-fluoro-2-(pyridin-4-ylmethylsulfanyl)aniline is Nc1cc(F)ccc1SCc1ccncc1.
What is the InChIKey of 5-fluoro-2-(pyridin-4-ylmethylsulfanyl)aniline?
The InChIKey is ZPLGFZPXYLWYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2S/c13-10-1-2-12(11(14)7-10)16-8-9-3-5-15-6-4-9/h1-7H,8,14H2.
What are the key properties of 5-fluoro-2-(pyridin-4-ylmethylsulfanyl)aniline?
5-fluoro-2-(pyridin-4-ylmethylsulfanyl)aniline has a molecular weight of 234.30 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(pyridin-4-ylmethylsulfanyl)aniline is sourced from PubChem (CID 43304430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).