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

C13H11FN2O2S — CID 107645666

IUPAC3-fluoro-N-(2-methylsulfanylphenyl)-2-nitroaniline
SMILESCSc1ccccc1Nc1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C13H11FN2O2S/c1-19-12-8-3-2-6-10(12)15-11-7-4-5-9(14)13(11)16(17)18/h2-8,15H,1H3
InChIKeyKJXZOZBQCHGFIR-UHFFFAOYSA-N
MW278.31 g/mol
LogP4.20
Rot. Bonds4

About 3-fluoro-N-(2-methylsulfanylphenyl)-2-nitroaniline

3-fluoro-N-(2-methylsulfanylphenyl)-2-nitroaniline (PubChem CID 107645666) has the molecular formula C13H11FN2O2S and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-fluoro-N-(2-methylsulfanylphenyl)-2-nitroaniline.

Molecular Properties

Compound Name3-fluoro-N-(2-methylsulfanylphenyl)-2-nitroaniline
PubChem CID107645666
Molecular FormulaC13H11FN2O2S
Molecular Weight278.31 g/mol
Exact Mass278.05
IUPAC Name3-fluoro-N-(2-methylsulfanylphenyl)-2-nitroaniline
SMILESCSc1ccccc1Nc1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C13H11FN2O2S/c1-19-12-8-3-2-6-10(12)15-11-7-4-5-9(14)13(11)16(17)18/h2-8,15H,1H3
InChIKeyKJXZOZBQCHGFIR-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

3-hydrazinyl-N-(2-methylsulfanylphenyl)-2-nitroaniline
CID 107647332
3-chloro-N-(2-methylsulfanylphenyl)-2-nitroaniline
CID 107645657
N-bromo-3-methylsulfanyl-2-nitroaniline
CID 174883313
N-(2-fluorophenyl)-3-hydrazinyl-2-nitroaniline
CID 80927963
5-fluoro-N-(2-methylsulfanylphenyl)-2-nitroaniline
CID 58459238
N,3-difluoro-2-nitroaniline
CID 87619715
3-fluoro-N-[2-(2-methoxyethyl)phenyl]-2-nitroaniline
CID 102907327
3-chloro-N-[2-(difluoromethylsulfanyl)phenyl]-2-nitroaniline
CID 104838704
N'-(3-fluoro-2-nitrophenyl)-N,N-dimethyl-1-phenylethane-1,2-diamine
CID 60578967
3-fluoro-1-N-methylbenzene-1,2-diamine;3-fluoro-N-methyl-2-nitroaniline;methane
CID 158262023
N-(2-bromo-5-fluorophenyl)-3-fluoro-2-nitroaniline
CID 107637212
1-N-methyl-2-nitro-3-N-(2,4,5-trifluorophenyl)benzene-1,3-diamine
CID 80803787

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(2-methylsulfanylphenyl)-2-nitroaniline?
The IUPAC name of 3-fluoro-N-(2-methylsulfanylphenyl)-2-nitroaniline (CID 107645666) is 3-fluoro-N-(2-methylsulfanylphenyl)-2-nitroaniline.
What is the SMILES notation for 3-fluoro-N-(2-methylsulfanylphenyl)-2-nitroaniline?
The canonical SMILES for 3-fluoro-N-(2-methylsulfanylphenyl)-2-nitroaniline is CSc1ccccc1Nc1cccc(F)c1[N+](=O)[O-].
What is the InChIKey of 3-fluoro-N-(2-methylsulfanylphenyl)-2-nitroaniline?
The InChIKey is KJXZOZBQCHGFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O2S/c1-19-12-8-3-2-6-10(12)15-11-7-4-5-9(14)13(11)16(17)18/h2-8,15H,1H3.
What are the key properties of 3-fluoro-N-(2-methylsulfanylphenyl)-2-nitroaniline?
3-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 3-fluoro-N-(2-methylsulfanylphenyl)-2-nitroaniline is sourced from PubChem (CID 107645666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).