4-[(2,3-difluorophenyl)methylsulfanyl]aniline

C13H11F2NS — CID 43658920

IUPAC4-[(2,3-difluorophenyl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2cccc(F)c2F)cc1
InChIInChI=1S/C13H11F2NS/c14-12-3-1-2-9(13(12)15)8-17-11-6-4-10(16)5-7-11/h1-7H,8,16H2
InChIKeyNDQBJTHXTPSOCC-UHFFFAOYSA-N
MW251.30 g/mol
LogP3.84
Rot. Bonds3

About 4-[(2,3-difluorophenyl)methylsulfanyl]aniline

4-[(2,3-difluorophenyl)methylsulfanyl]aniline (PubChem CID 43658920) has the molecular formula C13H11F2NS and a molecular weight of 251.30 g/mol. Its IUPAC name is 4-[(2,3-difluorophenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-[(2,3-difluorophenyl)methylsulfanyl]aniline
PubChem CID43658920
Molecular FormulaC13H11F2NS
Molecular Weight251.30 g/mol
Exact Mass251.06
IUPAC Name4-[(2,3-difluorophenyl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2cccc(F)c2F)cc1
InChIInChI=1S/C13H11F2NS/c14-12-3-1-2-9(13(12)15)8-17-11-6-4-10(16)5-7-11/h1-7H,8,16H2
InChIKeyNDQBJTHXTPSOCC-UHFFFAOYSA-N
XLogP3.84
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-difluorophenyl)methylsulfanyl]aniline?
The IUPAC name of 4-[(2,3-difluorophenyl)methylsulfanyl]aniline (CID 43658920) is 4-[(2,3-difluorophenyl)methylsulfanyl]aniline.
What is the SMILES notation for 4-[(2,3-difluorophenyl)methylsulfanyl]aniline?
The canonical SMILES for 4-[(2,3-difluorophenyl)methylsulfanyl]aniline is Nc1ccc(SCc2cccc(F)c2F)cc1.
What is the InChIKey of 4-[(2,3-difluorophenyl)methylsulfanyl]aniline?
The InChIKey is NDQBJTHXTPSOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NS/c14-12-3-1-2-9(13(12)15)8-17-11-6-4-10(16)5-7-11/h1-7H,8,16H2.
What are the key properties of 4-[(2,3-difluorophenyl)methylsulfanyl]aniline?
4-[(2,3-difluorophenyl)methylsulfanyl]aniline has a molecular weight of 251.30 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-difluorophenyl)methylsulfanyl]aniline is sourced from PubChem (CID 43658920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).