4-[(2,4-dichloro-6-methyl-3-pyridinyl)methylsulfanyl]-2-fluoroaniline

C13H11Cl2FN2S — CID 79141378

IUPAC4-[(2,4-dichloro-6-methyl-3-pyridinyl)methylsulfanyl]-2-fluoroaniline
SMILESCc1cc(Cl)c(CSc2ccc(N)c(F)c2)c(Cl)n1
InChIInChI=1S/C13H11Cl2FN2S/c1-7-4-10(14)9(13(15)18-7)6-19-8-2-3-12(17)11(16)5-8/h2-5H,6,17H2,1H3
InChIKeyQMELBGKIMBYOCW-UHFFFAOYSA-N
MW317.22 g/mol
LogP4.71
Rot. Bonds3

About 4-[(2,4-dichloro-6-methyl-3-pyridinyl)methylsulfanyl]-2-fluoroaniline

4-[(2,4-dichloro-6-methyl-3-pyridinyl)methylsulfanyl]-2-fluoroaniline (PubChem CID 79141378) has the molecular formula C13H11Cl2FN2S and a molecular weight of 317.22 g/mol. Its IUPAC name is 4-[(2,4-dichloro-6-methyl-3-pyridinyl)methylsulfanyl]-2-fluoroaniline.

Molecular Properties

Compound Name4-[(2,4-dichloro-6-methyl-3-pyridinyl)methylsulfanyl]-2-fluoroaniline
PubChem CID79141378
Molecular FormulaC13H11Cl2FN2S
Molecular Weight317.22 g/mol
Exact Mass316.00
IUPAC Name4-[(2,4-dichloro-6-methyl-3-pyridinyl)methylsulfanyl]-2-fluoroaniline
SMILESCc1cc(Cl)c(CSc2ccc(N)c(F)c2)c(Cl)n1
InChIInChI=1S/C13H11Cl2FN2S/c1-7-4-10(14)9(13(15)18-7)6-19-8-2-3-12(17)11(16)5-8/h2-5H,6,17H2,1H3
InChIKeyQMELBGKIMBYOCW-UHFFFAOYSA-N
XLogP4.71
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dichloro-6-methyl-3-pyridinyl)methylsulfanyl]-2-fluoroaniline?
The IUPAC name of 4-[(2,4-dichloro-6-methyl-3-pyridinyl)methylsulfanyl]-2-fluoroaniline (CID 79141378) is 4-[(2,4-dichloro-6-methyl-3-pyridinyl)methylsulfanyl]-2-fluoroaniline.
What is the SMILES notation for 4-[(2,4-dichloro-6-methyl-3-pyridinyl)methylsulfanyl]-2-fluoroaniline?
The canonical SMILES for 4-[(2,4-dichloro-6-methyl-3-pyridinyl)methylsulfanyl]-2-fluoroaniline is Cc1cc(Cl)c(CSc2ccc(N)c(F)c2)c(Cl)n1.
What is the InChIKey of 4-[(2,4-dichloro-6-methyl-3-pyridinyl)methylsulfanyl]-2-fluoroaniline?
The InChIKey is QMELBGKIMBYOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2FN2S/c1-7-4-10(14)9(13(15)18-7)6-19-8-2-3-12(17)11(16)5-8/h2-5H,6,17H2,1H3.
What are the key properties of 4-[(2,4-dichloro-6-methyl-3-pyridinyl)methylsulfanyl]-2-fluoroaniline?
4-[(2,4-dichloro-6-methyl-3-pyridinyl)methylsulfanyl]-2-fluoroaniline has a molecular weight of 317.22 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dichloro-6-methyl-3-pyridinyl)methylsulfanyl]-2-fluoroaniline is sourced from PubChem (CID 79141378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).