4-[(3-fluoro-5-nitrophenyl)methylsulfinyl]aniline

C13H11FN2O3S — CID 115981212

IUPAC4-[(3-fluoro-5-nitrophenyl)methylsulfinyl]aniline
SMILESNc1ccc(S(=O)Cc2cc(F)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C13H11FN2O3S/c14-10-5-9(6-12(7-10)16(17)18)8-20(19)13-3-1-11(15)2-4-13/h1-7H,8,15H2
InChIKeyRHAIHXVOZRVGJU-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.62
Rot. Bonds4

About 4-[(3-fluoro-5-nitrophenyl)methylsulfinyl]aniline

4-[(3-fluoro-5-nitrophenyl)methylsulfinyl]aniline (PubChem CID 115981212) has the molecular formula C13H11FN2O3S and a molecular weight of 294.31 g/mol. Its IUPAC name is 4-[(3-fluoro-5-nitrophenyl)methylsulfinyl]aniline.

Molecular Properties

Compound Name4-[(3-fluoro-5-nitrophenyl)methylsulfinyl]aniline
PubChem CID115981212
Molecular FormulaC13H11FN2O3S
Molecular Weight294.31 g/mol
Exact Mass294.05
IUPAC Name4-[(3-fluoro-5-nitrophenyl)methylsulfinyl]aniline
SMILESNc1ccc(S(=O)Cc2cc(F)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C13H11FN2O3S/c14-10-5-9(6-12(7-10)16(17)18)8-20(19)13-3-1-11(15)2-4-13/h1-7H,8,15H2
InChIKeyRHAIHXVOZRVGJU-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

4-bromo-2-[(3-fluoro-5-nitrophenyl)methylsulfinyl]aniline
CID 115981647
3-methoxy-5-[(4-nitrophenyl)sulfinylmethyl]aniline
CID 81145310
4-fluoro-2-[(4-nitrophenyl)sulfinylmethyl]aniline
CID 61288843
2-fluoro-4-[(3-nitrophenyl)methylsulfinyl]aniline
CID 81190058
4-chloro-3-[(3,5-difluorophenyl)methylsulfinyl]aniline
CID 105411637
1-(chloromethyl)-3-fluoro-5-nitrobenzene
CID 56924386
3-chloro-4-[(3-fluoro-5-nitrophenyl)methylsulfanyl]aniline
CID 115980677
4-[(3-fluoro-5-nitrophenyl)methoxy]-3-methylaniline
CID 115981173
4-[(4-iodophenyl)methylsulfinyl]aniline
CID 65478340
1,2,3,4,5-pentafluoro-6-[(4-nitrophenyl)sulfinylmethyl]benzene
CID 132605369
2-methyl-4-[(3-nitrophenyl)methylsulfinyl]aniline
CID 81181742
3-[(3-fluoro-5-nitrophenyl)methylsulfinyl]butanoic acid
CID 112648773

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-5-nitrophenyl)methylsulfinyl]aniline?
The IUPAC name of 4-[(3-fluoro-5-nitrophenyl)methylsulfinyl]aniline (CID 115981212) is 4-[(3-fluoro-5-nitrophenyl)methylsulfinyl]aniline.
What is the SMILES notation for 4-[(3-fluoro-5-nitrophenyl)methylsulfinyl]aniline?
The canonical SMILES for 4-[(3-fluoro-5-nitrophenyl)methylsulfinyl]aniline is Nc1ccc(S(=O)Cc2cc(F)cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[(3-fluoro-5-nitrophenyl)methylsulfinyl]aniline?
The InChIKey is RHAIHXVOZRVGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O3S/c14-10-5-9(6-12(7-10)16(17)18)8-20(19)13-3-1-11(15)2-4-13/h1-7H,8,15H2.
What are the key properties of 4-[(3-fluoro-5-nitrophenyl)methylsulfinyl]aniline?
4-[(3-fluoro-5-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 4-[(3-fluoro-5-nitrophenyl)methylsulfinyl]aniline is sourced from PubChem (CID 115981212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).