4-fluoro-2-[(4-nitrophenyl)sulfinylmethyl]aniline

C13H11FN2O3S — CID 61288843

IUPAC4-fluoro-2-[(4-nitrophenyl)sulfinylmethyl]aniline
SMILESNc1ccc(F)cc1CS(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H11FN2O3S/c14-10-1-6-13(15)9(7-10)8-20(19)12-4-2-11(3-5-12)16(17)18/h1-7H,8,15H2
InChIKeyKHPVBBXBGJRWND-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.62
Rot. Bonds4

About 4-fluoro-2-[(4-nitrophenyl)sulfinylmethyl]aniline

4-fluoro-2-[(4-nitrophenyl)sulfinylmethyl]aniline (PubChem CID 61288843) has the molecular formula C13H11FN2O3S and a molecular weight of 294.31 g/mol. Its IUPAC name is 4-fluoro-2-[(4-nitrophenyl)sulfinylmethyl]aniline.

Molecular Properties

Compound Name4-fluoro-2-[(4-nitrophenyl)sulfinylmethyl]aniline
PubChem CID61288843
Molecular FormulaC13H11FN2O3S
Molecular Weight294.31 g/mol
Exact Mass294.05
IUPAC Name4-fluoro-2-[(4-nitrophenyl)sulfinylmethyl]aniline
SMILESNc1ccc(F)cc1CS(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H11FN2O3S/c14-10-1-6-13(15)9(7-10)8-20(19)12-4-2-11(3-5-12)16(17)18/h1-7H,8,15H2
InChIKeyKHPVBBXBGJRWND-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

1,2,3,4,5-pentafluoro-6-[(4-nitrophenyl)sulfinylmethyl]benzene
CID 132605369
4-[(3-fluoro-5-nitrophenyl)methylsulfinyl]aniline
CID 115981212
2-[(4-amino-3-methylphenyl)sulfinylmethyl]-4-fluorobenzonitrile
CID 107909576
1-(4-fluorophenyl)sulfinyl-4-nitrobenzene
CID 21200948
[4-fluoro-2-[(4-fluorophenyl)sulfinylmethyl]phenyl]methanamine
CID 81328809
4-chloro-2-[(5-fluoro-2-nitrophenyl)methylsulfinyl]aniline
CID 81175849
2-fluoro-4-[(3-nitrophenyl)methylsulfinyl]aniline
CID 81190058
4-[(2-bromo-4-fluorophenyl)methylsulfinyl]-2-fluoroaniline
CID 81190576
3-methoxy-5-[(4-nitrophenyl)sulfinylmethyl]aniline
CID 81145310
[2-[(4-bromophenyl)sulfinylmethyl]-4-fluorophenyl]methanamine
CID 81328246
1-(18F)fluoro-4-nitrobenzene;methane
CID 157351409
2-bromo-4-fluoro-1-[(4-fluorophenyl)sulfinylmethyl]benzene
CID 64715851

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(4-nitrophenyl)sulfinylmethyl]aniline?
The IUPAC name of 4-fluoro-2-[(4-nitrophenyl)sulfinylmethyl]aniline (CID 61288843) is 4-fluoro-2-[(4-nitrophenyl)sulfinylmethyl]aniline.
What is the SMILES notation for 4-fluoro-2-[(4-nitrophenyl)sulfinylmethyl]aniline?
The canonical SMILES for 4-fluoro-2-[(4-nitrophenyl)sulfinylmethyl]aniline is Nc1ccc(F)cc1CS(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-fluoro-2-[(4-nitrophenyl)sulfinylmethyl]aniline?
The InChIKey is KHPVBBXBGJRWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O3S/c14-10-1-6-13(15)9(7-10)8-20(19)12-4-2-11(3-5-12)16(17)18/h1-7H,8,15H2.
What are the key properties of 4-fluoro-2-[(4-nitrophenyl)sulfinylmethyl]aniline?
4-fluoro-2-[(4-nitrophenyl)sulfinylmethyl]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-fluoro-2-[(4-nitrophenyl)sulfinylmethyl]aniline is sourced from PubChem (CID 61288843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).