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

C14H13FN2O3S — CID 81150990

IUPAC5-fluoro-2-[(3-methoxy-5-nitrophenyl)methylsulfanyl]aniline
SMILESCOc1cc(CSc2ccc(F)cc2N)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H13FN2O3S/c1-20-12-5-9(4-11(7-12)17(18)19)8-21-14-3-2-10(15)6-13(14)16/h2-7H,8,16H2,1H3
InChIKeyPSWCQXYUECOHCI-UHFFFAOYSA-N
MW308.33 g/mol
LogP3.62
Rot. Bonds5

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

5-fluoro-2-[(3-methoxy-5-nitrophenyl)methylsulfanyl]aniline (PubChem CID 81150990) has the molecular formula C14H13FN2O3S and a molecular weight of 308.33 g/mol. Its IUPAC name is 5-fluoro-2-[(3-methoxy-5-nitrophenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name5-fluoro-2-[(3-methoxy-5-nitrophenyl)methylsulfanyl]aniline
PubChem CID81150990
Molecular FormulaC14H13FN2O3S
Molecular Weight308.33 g/mol
Exact Mass308.06
IUPAC Name5-fluoro-2-[(3-methoxy-5-nitrophenyl)methylsulfanyl]aniline
SMILESCOc1cc(CSc2ccc(F)cc2N)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H13FN2O3S/c1-20-12-5-9(4-11(7-12)17(18)19)8-21-14-3-2-10(15)6-13(14)16/h2-7H,8,16H2,1H3
InChIKeyPSWCQXYUECOHCI-UHFFFAOYSA-N
XLogP3.62
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methoxy-5-nitrophenyl)methylsulfanyl]aniline?
The IUPAC name of 5-fluoro-2-[(3-methoxy-5-nitrophenyl)methylsulfanyl]aniline (CID 81150990) is 5-fluoro-2-[(3-methoxy-5-nitrophenyl)methylsulfanyl]aniline.
What is the SMILES notation for 5-fluoro-2-[(3-methoxy-5-nitrophenyl)methylsulfanyl]aniline?
The canonical SMILES for 5-fluoro-2-[(3-methoxy-5-nitrophenyl)methylsulfanyl]aniline is COc1cc(CSc2ccc(F)cc2N)cc([N+](=O)[O-])c1.
What is the InChIKey of 5-fluoro-2-[(3-methoxy-5-nitrophenyl)methylsulfanyl]aniline?
The InChIKey is PSWCQXYUECOHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O3S/c1-20-12-5-9(4-11(7-12)17(18)19)8-21-14-3-2-10(15)6-13(14)16/h2-7H,8,16H2,1H3.
What are the key properties of 5-fluoro-2-[(3-methoxy-5-nitrophenyl)methylsulfanyl]aniline?
5-fluoro-2-[(3-methoxy-5-nitrophenyl)methylsulfanyl]aniline has a molecular weight of 308.33 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(3-methoxy-5-nitrophenyl)methylsulfanyl]aniline is sourced from PubChem (CID 81150990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).