2-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfinyl)aniline

C17H18FNOS — CID 81191836

IUPAC2-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfinyl)aniline
SMILESNc1ccc(S(=O)CC2CCCc3ccccc32)cc1F
InChIInChI=1S/C17H18FNOS/c18-16-10-14(8-9-17(16)19)21(20)11-13-6-3-5-12-4-1-2-7-15(12)13/h1-2,4,7-10,13H,3,5-6,11,19H2
InChIKeyUVIMHGPUAGKIKJ-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.64
Rot. Bonds3

About 2-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfinyl)aniline

2-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfinyl)aniline (PubChem CID 81191836) has the molecular formula C17H18FNOS and a molecular weight of 303.40 g/mol. Its IUPAC name is 2-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfinyl)aniline.

Molecular Properties

Compound Name2-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfinyl)aniline
PubChem CID81191836
Molecular FormulaC17H18FNOS
Molecular Weight303.40 g/mol
Exact Mass303.11
IUPAC Name2-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfinyl)aniline
SMILESNc1ccc(S(=O)CC2CCCc3ccccc32)cc1F
InChIInChI=1S/C17H18FNOS/c18-16-10-14(8-9-17(16)19)21(20)11-13-6-3-5-12-4-1-2-7-15(12)13/h1-2,4,7-10,13H,3,5-6,11,19H2
InChIKeyUVIMHGPUAGKIKJ-UHFFFAOYSA-N
XLogP3.64
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfinyl)aniline?
The IUPAC name of 2-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfinyl)aniline (CID 81191836) is 2-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfinyl)aniline.
What is the SMILES notation for 2-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfinyl)aniline?
The canonical SMILES for 2-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfinyl)aniline is Nc1ccc(S(=O)CC2CCCc3ccccc32)cc1F.
What is the InChIKey of 2-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfinyl)aniline?
The InChIKey is UVIMHGPUAGKIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNOS/c18-16-10-14(8-9-17(16)19)21(20)11-13-6-3-5-12-4-1-2-7-15(12)13/h1-2,4,7-10,13H,3,5-6,11,19H2.
What are the key properties of 2-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfinyl)aniline?
2-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfinyl)aniline has a molecular weight of 303.40 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfinyl)aniline is sourced from PubChem (CID 81191836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).