2-fluoro-5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline

C14H13F2NOS — CID 58022241

IUPAC2-fluoro-5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline
SMILESCOc1ccc(F)cc1CSc1ccc(F)c(N)c1
InChIInChI=1S/C14H13F2NOS/c1-18-14-5-2-10(15)6-9(14)8-19-11-3-4-12(16)13(17)7-11/h2-7H,8,17H2,1H3
InChIKeyAPEWPJRBFUFNQQ-UHFFFAOYSA-N
MW281.33 g/mol
LogP3.85
Rot. Bonds4

About 2-fluoro-5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline

2-fluoro-5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline (PubChem CID 58022241) has the molecular formula C14H13F2NOS and a molecular weight of 281.33 g/mol. Its IUPAC name is 2-fluoro-5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name2-fluoro-5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline
PubChem CID58022241
Molecular FormulaC14H13F2NOS
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name2-fluoro-5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline
SMILESCOc1ccc(F)cc1CSc1ccc(F)c(N)c1
InChIInChI=1S/C14H13F2NOS/c1-18-14-5-2-10(15)6-9(14)8-19-11-3-4-12(16)13(17)7-11/h2-7H,8,17H2,1H3
InChIKeyAPEWPJRBFUFNQQ-UHFFFAOYSA-N
XLogP3.85
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline?
The IUPAC name of 2-fluoro-5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline (CID 58022241) is 2-fluoro-5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline.
What is the SMILES notation for 2-fluoro-5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline?
The canonical SMILES for 2-fluoro-5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline is COc1ccc(F)cc1CSc1ccc(F)c(N)c1.
What is the InChIKey of 2-fluoro-5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline?
The InChIKey is APEWPJRBFUFNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NOS/c1-18-14-5-2-10(15)6-9(14)8-19-11-3-4-12(16)13(17)7-11/h2-7H,8,17H2,1H3.
What are the key properties of 2-fluoro-5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline?
2-fluoro-5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline has a molecular weight of 281.33 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline is sourced from PubChem (CID 58022241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).