2-fluoro-4-[(3-nitrophenyl)methylsulfinyl]aniline

C13H11FN2O3S — CID 81190058

IUPAC2-fluoro-4-[(3-nitrophenyl)methylsulfinyl]aniline
SMILESNc1ccc(S(=O)Cc2cccc([N+](=O)[O-])c2)cc1F
InChIInChI=1S/C13H11FN2O3S/c14-12-7-11(4-5-13(12)15)20(19)8-9-2-1-3-10(6-9)16(17)18/h1-7H,8,15H2
InChIKeyIFUZEIZQQTWTHT-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.62
Rot. Bonds4

About 2-fluoro-4-[(3-nitrophenyl)methylsulfinyl]aniline

2-fluoro-4-[(3-nitrophenyl)methylsulfinyl]aniline (PubChem CID 81190058) has the molecular formula C13H11FN2O3S and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-fluoro-4-[(3-nitrophenyl)methylsulfinyl]aniline.

Molecular Properties

Compound Name2-fluoro-4-[(3-nitrophenyl)methylsulfinyl]aniline
PubChem CID81190058
Molecular FormulaC13H11FN2O3S
Molecular Weight294.31 g/mol
Exact Mass294.05
IUPAC Name2-fluoro-4-[(3-nitrophenyl)methylsulfinyl]aniline
SMILESNc1ccc(S(=O)Cc2cccc([N+](=O)[O-])c2)cc1F
InChIInChI=1S/C13H11FN2O3S/c14-12-7-11(4-5-13(12)15)20(19)8-9-2-1-3-10(6-9)16(17)18/h1-7H,8,15H2
InChIKeyIFUZEIZQQTWTHT-UHFFFAOYSA-N
XLogP2.62
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-4-[(3-nitrophenyl)methylsulfinyl]aniline
CID 81181742
4-[(3,4-dichlorophenyl)methylsulfinyl]-2-fluoroaniline
CID 81190837
4-[(3-fluoro-5-nitrophenyl)methylsulfinyl]aniline
CID 115981212
4-[(4-amino-3-fluorophenyl)sulfinylmethyl]-2-methoxybenzonitrile
CID 106794550
2-fluoro-4-[(4-propan-2-ylphenyl)methylsulfinyl]aniline
CID 81191175
2-fluoro-4-(methoxymethylsulfinyl)aniline
CID 81191003
4-fluoro-2-[(4-nitrophenyl)sulfinylmethyl]aniline
CID 61288843
2-fluoro-4-(4-phenylbutylsulfinyl)aniline
CID 114335094
4-(2,2-difluoroethylsulfinyl)-2-fluoroaniline
CID 81190420
N-(2-amino-5-fluorophenyl)-2-(3-nitrophenyl)acetamide
CID 115736626
2-fluoro-4-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]aniline
CID 102879980
4-[(2-bromo-4-fluorophenyl)methylsulfinyl]-2-fluoroaniline
CID 81190576

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(3-nitrophenyl)methylsulfinyl]aniline?
The IUPAC name of 2-fluoro-4-[(3-nitrophenyl)methylsulfinyl]aniline (CID 81190058) is 2-fluoro-4-[(3-nitrophenyl)methylsulfinyl]aniline.
What is the SMILES notation for 2-fluoro-4-[(3-nitrophenyl)methylsulfinyl]aniline?
The canonical SMILES for 2-fluoro-4-[(3-nitrophenyl)methylsulfinyl]aniline is Nc1ccc(S(=O)Cc2cccc([N+](=O)[O-])c2)cc1F.
What is the InChIKey of 2-fluoro-4-[(3-nitrophenyl)methylsulfinyl]aniline?
The InChIKey is IFUZEIZQQTWTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O3S/c14-12-7-11(4-5-13(12)15)20(19)8-9-2-1-3-10(6-9)16(17)18/h1-7H,8,15H2.
What are the key properties of 2-fluoro-4-[(3-nitrophenyl)methylsulfinyl]aniline?
2-fluoro-4-[(3-nitrophenyl)methylsulfinyl]aniline has a molecular weight of 294.31 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(3-nitrophenyl)methylsulfinyl]aniline is sourced from PubChem (CID 81190058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).