2-fluoro-4-[(5-methyl-3-pyridinyl)methylsulfanyl]aniline

C13H13FN2S — CID 102881469

IUPAC2-fluoro-4-[(5-methyl-3-pyridinyl)methylsulfanyl]aniline
SMILESCc1cncc(CSc2ccc(N)c(F)c2)c1
InChIInChI=1S/C13H13FN2S/c1-9-4-10(7-16-6-9)8-17-11-2-3-13(15)12(14)5-11/h2-7H,8,15H2,1H3
InChIKeyAQNXUJQSAXDLCV-UHFFFAOYSA-N
MW248.33 g/mol
LogP3.40
Rot. Bonds3

About 2-fluoro-4-[(5-methyl-3-pyridinyl)methylsulfanyl]aniline

2-fluoro-4-[(5-methyl-3-pyridinyl)methylsulfanyl]aniline (PubChem CID 102881469) has the molecular formula C13H13FN2S and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-fluoro-4-[(5-methyl-3-pyridinyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name2-fluoro-4-[(5-methyl-3-pyridinyl)methylsulfanyl]aniline
PubChem CID102881469
Molecular FormulaC13H13FN2S
Molecular Weight248.33 g/mol
Exact Mass248.08
IUPAC Name2-fluoro-4-[(5-methyl-3-pyridinyl)methylsulfanyl]aniline
SMILESCc1cncc(CSc2ccc(N)c(F)c2)c1
InChIInChI=1S/C13H13FN2S/c1-9-4-10(7-16-6-9)8-17-11-2-3-13(15)12(14)5-11/h2-7H,8,15H2,1H3
InChIKeyAQNXUJQSAXDLCV-UHFFFAOYSA-N
XLogP3.40
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(5-methyl-3-pyridinyl)methylsulfanyl]aniline?
The IUPAC name of 2-fluoro-4-[(5-methyl-3-pyridinyl)methylsulfanyl]aniline (CID 102881469) is 2-fluoro-4-[(5-methyl-3-pyridinyl)methylsulfanyl]aniline.
What is the SMILES notation for 2-fluoro-4-[(5-methyl-3-pyridinyl)methylsulfanyl]aniline?
The canonical SMILES for 2-fluoro-4-[(5-methyl-3-pyridinyl)methylsulfanyl]aniline is Cc1cncc(CSc2ccc(N)c(F)c2)c1.
What is the InChIKey of 2-fluoro-4-[(5-methyl-3-pyridinyl)methylsulfanyl]aniline?
The InChIKey is AQNXUJQSAXDLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2S/c1-9-4-10(7-16-6-9)8-17-11-2-3-13(15)12(14)5-11/h2-7H,8,15H2,1H3.
What are the key properties of 2-fluoro-4-[(5-methyl-3-pyridinyl)methylsulfanyl]aniline?
2-fluoro-4-[(5-methyl-3-pyridinyl)methylsulfanyl]aniline has a molecular weight of 248.33 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(5-methyl-3-pyridinyl)methylsulfanyl]aniline is sourced from PubChem (CID 102881469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).