2-fluoro-4-[(1-methylindazol-3-yl)methylsulfinyl]aniline

C15H14FN3OS — CID 81192416

IUPAC2-fluoro-4-[(1-methylindazol-3-yl)methylsulfinyl]aniline
SMILESCn1nc(CS(=O)c2ccc(N)c(F)c2)c2ccccc21
InChIInChI=1S/C15H14FN3OS/c1-19-15-5-3-2-4-11(15)14(18-19)9-21(20)10-6-7-13(17)12(16)8-10/h2-8H,9,17H2,1H3
InChIKeyXBNYIBZPVPDGKM-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.60
Rot. Bonds3

About 2-fluoro-4-[(1-methylindazol-3-yl)methylsulfinyl]aniline

2-fluoro-4-[(1-methylindazol-3-yl)methylsulfinyl]aniline (PubChem CID 81192416) has the molecular formula C15H14FN3OS and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-fluoro-4-[(1-methylindazol-3-yl)methylsulfinyl]aniline.

Molecular Properties

Compound Name2-fluoro-4-[(1-methylindazol-3-yl)methylsulfinyl]aniline
PubChem CID81192416
Molecular FormulaC15H14FN3OS
Molecular Weight303.36 g/mol
Exact Mass303.08
IUPAC Name2-fluoro-4-[(1-methylindazol-3-yl)methylsulfinyl]aniline
SMILESCn1nc(CS(=O)c2ccc(N)c(F)c2)c2ccccc21
InChIInChI=1S/C15H14FN3OS/c1-19-15-5-3-2-4-11(15)14(18-19)9-21(20)10-6-7-13(17)12(16)8-10/h2-8H,9,17H2,1H3
InChIKeyXBNYIBZPVPDGKM-UHFFFAOYSA-N
XLogP2.60
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(1-methylindazol-3-yl)methylsulfinyl]aniline?
The IUPAC name of 2-fluoro-4-[(1-methylindazol-3-yl)methylsulfinyl]aniline (CID 81192416) is 2-fluoro-4-[(1-methylindazol-3-yl)methylsulfinyl]aniline.
What is the SMILES notation for 2-fluoro-4-[(1-methylindazol-3-yl)methylsulfinyl]aniline?
The canonical SMILES for 2-fluoro-4-[(1-methylindazol-3-yl)methylsulfinyl]aniline is Cn1nc(CS(=O)c2ccc(N)c(F)c2)c2ccccc21.
What is the InChIKey of 2-fluoro-4-[(1-methylindazol-3-yl)methylsulfinyl]aniline?
The InChIKey is XBNYIBZPVPDGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3OS/c1-19-15-5-3-2-4-11(15)14(18-19)9-21(20)10-6-7-13(17)12(16)8-10/h2-8H,9,17H2,1H3.
What are the key properties of 2-fluoro-4-[(1-methylindazol-3-yl)methylsulfinyl]aniline?
2-fluoro-4-[(1-methylindazol-3-yl)methylsulfinyl]aniline has a molecular weight of 303.36 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(1-methylindazol-3-yl)methylsulfinyl]aniline is sourced from PubChem (CID 81192416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).