5-fluoro-N-(2-methylsulfanylphenyl)-2-nitroaniline

C13H11FN2O2S — CID 58459238

IUPAC5-fluoro-N-(2-methylsulfanylphenyl)-2-nitroaniline
SMILESCSc1ccccc1Nc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H11FN2O2S/c1-19-13-5-3-2-4-10(13)15-11-8-9(14)6-7-12(11)16(17)18/h2-8,15H,1H3
InChIKeyXPXFTRHGXDWKFZ-UHFFFAOYSA-N
MW278.31 g/mol
LogP4.20
Rot. Bonds4

About 5-fluoro-N-(2-methylsulfanylphenyl)-2-nitroaniline

5-fluoro-N-(2-methylsulfanylphenyl)-2-nitroaniline (PubChem CID 58459238) has the molecular formula C13H11FN2O2S and a molecular weight of 278.31 g/mol. Its IUPAC name is 5-fluoro-N-(2-methylsulfanylphenyl)-2-nitroaniline.

Molecular Properties

Compound Name5-fluoro-N-(2-methylsulfanylphenyl)-2-nitroaniline
PubChem CID58459238
Molecular FormulaC13H11FN2O2S
Molecular Weight278.31 g/mol
Exact Mass278.05
IUPAC Name5-fluoro-N-(2-methylsulfanylphenyl)-2-nitroaniline
SMILESCSc1ccccc1Nc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H11FN2O2S/c1-19-13-5-3-2-4-10(13)15-11-8-9(14)6-7-12(11)16(17)18/h2-8,15H,1H3
InChIKeyXPXFTRHGXDWKFZ-UHFFFAOYSA-N
XLogP4.20
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-N-(3-fluorophenyl)-2-nitroaniline
CID 58459318
3-fluoro-N-(2-methylsulfanylphenyl)-2-nitroaniline
CID 107645666
5-fluoro-N-(4-methoxyphenyl)-2-nitroaniline
CID 18994149
N-(5-fluoro-2-nitrophenyl)-2,5-dimethylpyrrol-1-amine
CID 79107216
5-fluoro-N-[1-(2-methylphenyl)ethyl]-2-nitroaniline
CID 62377990
3-chloro-N-(2-methylsulfanylphenyl)-2-nitroaniline
CID 107645657
3-hydrazinyl-N-(2-methylsulfanylphenyl)-2-nitroaniline
CID 107647332
N-(5-fluoro-2-nitrophenyl)pyridin-3-amine
CID 58459332
5-fluoro-2-nitro-N-propylaniline
CID 50987928
(2R)-2-(5-fluoro-2-nitroanilino)-4-methylsulfanylbutan-1-ol
CID 100735589
2-(5-fluoro-2-nitrophenyl)sulfanylphenol
CID 62375935
5-fluoro-2-nitro-N-pentan-2-ylaniline
CID 62377790

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-(2-methylsulfanylphenyl)-2-nitroaniline?
The IUPAC name of 5-fluoro-N-(2-methylsulfanylphenyl)-2-nitroaniline (CID 58459238) is 5-fluoro-N-(2-methylsulfanylphenyl)-2-nitroaniline.
What is the SMILES notation for 5-fluoro-N-(2-methylsulfanylphenyl)-2-nitroaniline?
The canonical SMILES for 5-fluoro-N-(2-methylsulfanylphenyl)-2-nitroaniline is CSc1ccccc1Nc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 5-fluoro-N-(2-methylsulfanylphenyl)-2-nitroaniline?
The InChIKey is XPXFTRHGXDWKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O2S/c1-19-13-5-3-2-4-10(13)15-11-8-9(14)6-7-12(11)16(17)18/h2-8,15H,1H3.
What are the key properties of 5-fluoro-N-(2-methylsulfanylphenyl)-2-nitroaniline?
5-fluoro-N-(2-methylsulfanylphenyl)-2-nitroaniline has a molecular weight of 278.31 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-(2-methylsulfanylphenyl)-2-nitroaniline is sourced from PubChem (CID 58459238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).