5-fluoro-2-[(5-fluoro-2-methylphenyl)methylsulfinyl]aniline

C14H13F2NOS — CID 105376341

IUPAC5-fluoro-2-[(5-fluoro-2-methylphenyl)methylsulfinyl]aniline
SMILESCc1ccc(F)cc1CS(=O)c1ccc(F)cc1N
InChIInChI=1S/C14H13F2NOS/c1-9-2-3-11(15)6-10(9)8-19(18)14-5-4-12(16)7-13(14)17/h2-7H,8,17H2,1H3
InChIKeySCSHNCUNAYQUDI-UHFFFAOYSA-N
MW281.33 g/mol
LogP3.16
Rot. Bonds3

About 5-fluoro-2-[(5-fluoro-2-methylphenyl)methylsulfinyl]aniline

5-fluoro-2-[(5-fluoro-2-methylphenyl)methylsulfinyl]aniline (PubChem CID 105376341) has the molecular formula C14H13F2NOS and a molecular weight of 281.33 g/mol. Its IUPAC name is 5-fluoro-2-[(5-fluoro-2-methylphenyl)methylsulfinyl]aniline.

Molecular Properties

Compound Name5-fluoro-2-[(5-fluoro-2-methylphenyl)methylsulfinyl]aniline
PubChem CID105376341
Molecular FormulaC14H13F2NOS
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name5-fluoro-2-[(5-fluoro-2-methylphenyl)methylsulfinyl]aniline
SMILESCc1ccc(F)cc1CS(=O)c1ccc(F)cc1N
InChIInChI=1S/C14H13F2NOS/c1-9-2-3-11(15)6-10(9)8-19(18)14-5-4-12(16)7-13(14)17/h2-7H,8,17H2,1H3
InChIKeySCSHNCUNAYQUDI-UHFFFAOYSA-N
XLogP3.16
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,5-dimethylphenyl)methylsulfinyl]-5-fluoroaniline
CID 81184350
4-[(5-fluoro-2-methylphenyl)methylsulfinyl]-3-methylaniline
CID 105376337
2-[(5-fluoro-2-methylphenyl)methylsulfinyl]-4-methylaniline
CID 105376353
2-[(4-ethylphenyl)methylsulfinyl]-5-fluoroaniline
CID 81186273
2-[(3-chloro-2-fluorophenyl)methylsulfinyl]-5-fluoroaniline
CID 102864583
5-fluoro-2-[(4-methoxyphenyl)methylsulfinyl]aniline
CID 81184508
2-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]-5-methylaniline
CID 104795741
5-bromo-2-[(2-chloro-4-fluorophenyl)methylsulfinyl]aniline
CID 81185186
3-[(2-chloro-4-fluorophenyl)methylsulfinyl]-4-methylaniline
CID 81184033
3-[(2-bromo-4-fluorophenyl)methylsulfinyl]-4-methylaniline
CID 81191015
4-fluoro-2-[(2-methoxy-5-methylphenyl)methylsulfinyl]aniline
CID 81182817
2-[(5-bromo-2-pyridinyl)methylsulfinyl]-5-fluoroaniline
CID 104814029

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(5-fluoro-2-methylphenyl)methylsulfinyl]aniline?
The IUPAC name of 5-fluoro-2-[(5-fluoro-2-methylphenyl)methylsulfinyl]aniline (CID 105376341) is 5-fluoro-2-[(5-fluoro-2-methylphenyl)methylsulfinyl]aniline.
What is the SMILES notation for 5-fluoro-2-[(5-fluoro-2-methylphenyl)methylsulfinyl]aniline?
The canonical SMILES for 5-fluoro-2-[(5-fluoro-2-methylphenyl)methylsulfinyl]aniline is Cc1ccc(F)cc1CS(=O)c1ccc(F)cc1N.
What is the InChIKey of 5-fluoro-2-[(5-fluoro-2-methylphenyl)methylsulfinyl]aniline?
The InChIKey is SCSHNCUNAYQUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NOS/c1-9-2-3-11(15)6-10(9)8-19(18)14-5-4-12(16)7-13(14)17/h2-7H,8,17H2,1H3.
What are the key properties of 5-fluoro-2-[(5-fluoro-2-methylphenyl)methylsulfinyl]aniline?
5-fluoro-2-[(5-fluoro-2-methylphenyl)methylsulfinyl]aniline has a molecular weight of 281.33 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(5-fluoro-2-methylphenyl)methylsulfinyl]aniline is sourced from PubChem (CID 105376341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).