3-chloro-2-[(5-fluoro-3-pyridinyl)methylsulfinyl]aniline

C12H10ClFN2OS — CID 114084878

IUPAC3-chloro-2-[(5-fluoro-3-pyridinyl)methylsulfinyl]aniline
SMILESNc1cccc(Cl)c1S(=O)Cc1cncc(F)c1
InChIInChI=1S/C12H10ClFN2OS/c13-10-2-1-3-11(15)12(10)18(17)7-8-4-9(14)6-16-5-8/h1-6H,7,15H2
InChIKeyDTKNKMKTQUSJIP-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.76
Rot. Bonds3

About 3-chloro-2-[(5-fluoro-3-pyridinyl)methylsulfinyl]aniline

3-chloro-2-[(5-fluoro-3-pyridinyl)methylsulfinyl]aniline (PubChem CID 114084878) has the molecular formula C12H10ClFN2OS and a molecular weight of 284.74 g/mol. Its IUPAC name is 3-chloro-2-[(5-fluoro-3-pyridinyl)methylsulfinyl]aniline.

Molecular Properties

Compound Name3-chloro-2-[(5-fluoro-3-pyridinyl)methylsulfinyl]aniline
PubChem CID114084878
Molecular FormulaC12H10ClFN2OS
Molecular Weight284.74 g/mol
Exact Mass284.02
IUPAC Name3-chloro-2-[(5-fluoro-3-pyridinyl)methylsulfinyl]aniline
SMILESNc1cccc(Cl)c1S(=O)Cc1cncc(F)c1
InChIInChI=1S/C12H10ClFN2OS/c13-10-2-1-3-11(15)12(10)18(17)7-8-4-9(14)6-16-5-8/h1-6H,7,15H2
InChIKeyDTKNKMKTQUSJIP-UHFFFAOYSA-N
XLogP2.76
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.76
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 3-chloro-2-[(5-fluoro-3-pyridinyl)methylsulfinyl]aniline?
The IUPAC name of 3-chloro-2-[(5-fluoro-3-pyridinyl)methylsulfinyl]aniline (CID 114084878) is 3-chloro-2-[(5-fluoro-3-pyridinyl)methylsulfinyl]aniline.
What is the SMILES notation for 3-chloro-2-[(5-fluoro-3-pyridinyl)methylsulfinyl]aniline?
The canonical SMILES for 3-chloro-2-[(5-fluoro-3-pyridinyl)methylsulfinyl]aniline is Nc1cccc(Cl)c1S(=O)Cc1cncc(F)c1.
What is the InChIKey of 3-chloro-2-[(5-fluoro-3-pyridinyl)methylsulfinyl]aniline?
The InChIKey is DTKNKMKTQUSJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2OS/c13-10-2-1-3-11(15)12(10)18(17)7-8-4-9(14)6-16-5-8/h1-6H,7,15H2.
What are the key properties of 3-chloro-2-[(5-fluoro-3-pyridinyl)methylsulfinyl]aniline?
3-chloro-2-[(5-fluoro-3-pyridinyl)methylsulfinyl]aniline has a molecular weight of 284.74 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(5-fluoro-3-pyridinyl)methylsulfinyl]aniline is sourced from PubChem (CID 114084878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).