5-fluoro-2-[(3-nitrophenyl)methylsulfanyl]aniline

C13H11FN2O2S — CID 43304416

IUPAC5-fluoro-2-[(3-nitrophenyl)methylsulfanyl]aniline
SMILESNc1cc(F)ccc1SCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H11FN2O2S/c14-10-4-5-13(12(15)7-10)19-8-9-2-1-3-11(6-9)16(17)18/h1-7H,8,15H2
InChIKeyPWLOVOAIOUERMF-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.61
Rot. Bonds4

About 5-fluoro-2-[(3-nitrophenyl)methylsulfanyl]aniline

5-fluoro-2-[(3-nitrophenyl)methylsulfanyl]aniline (PubChem CID 43304416) has the molecular formula C13H11FN2O2S and a molecular weight of 278.31 g/mol. Its IUPAC name is 5-fluoro-2-[(3-nitrophenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name5-fluoro-2-[(3-nitrophenyl)methylsulfanyl]aniline
PubChem CID43304416
Molecular FormulaC13H11FN2O2S
Molecular Weight278.31 g/mol
Exact Mass278.05
IUPAC Name5-fluoro-2-[(3-nitrophenyl)methylsulfanyl]aniline
SMILESNc1cc(F)ccc1SCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H11FN2O2S/c14-10-4-5-13(12(15)7-10)19-8-9-2-1-3-11(6-9)16(17)18/h1-7H,8,15H2
InChIKeyPWLOVOAIOUERMF-UHFFFAOYSA-N
XLogP3.61
TPSA69.16 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 ≤ 53.61
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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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(3-nitrophenyl)methylsulfanyl]aniline?
The IUPAC name of 5-fluoro-2-[(3-nitrophenyl)methylsulfanyl]aniline (CID 43304416) is 5-fluoro-2-[(3-nitrophenyl)methylsulfanyl]aniline.
What is the SMILES notation for 5-fluoro-2-[(3-nitrophenyl)methylsulfanyl]aniline?
The canonical SMILES for 5-fluoro-2-[(3-nitrophenyl)methylsulfanyl]aniline is Nc1cc(F)ccc1SCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-fluoro-2-[(3-nitrophenyl)methylsulfanyl]aniline?
The InChIKey is PWLOVOAIOUERMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O2S/c14-10-4-5-13(12(15)7-10)19-8-9-2-1-3-11(6-9)16(17)18/h1-7H,8,15H2.
What are the key properties of 5-fluoro-2-[(3-nitrophenyl)methylsulfanyl]aniline?
5-fluoro-2-[(3-nitrophenyl)methylsulfanyl]aniline has a molecular weight of 278.31 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(3-nitrophenyl)methylsulfanyl]aniline is sourced from PubChem (CID 43304416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).