4-(difluoromethoxy)-5-fluoro-2-(1H-imidazol-2-ylsulfanyl)aniline

C10H8F3N3OS — CID 107779448

IUPAC4-(difluoromethoxy)-5-fluoro-2-(1H-imidazol-2-ylsulfanyl)aniline
SMILESNc1cc(F)c(OC(F)F)cc1Sc1ncc[nH]1
InChIInChI=1S/C10H8F3N3OS/c11-5-3-6(14)8(4-7(5)17-9(12)13)18-10-15-1-2-16-10/h1-4,9H,14H2,(H,15,16)
InChIKeyMLNFWMLBCAWJGO-UHFFFAOYSA-N
MW275.25 g/mol
LogP2.88
Rot. Bonds4

About 4-(difluoromethoxy)-5-fluoro-2-(1H-imidazol-2-ylsulfanyl)aniline

4-(difluoromethoxy)-5-fluoro-2-(1H-imidazol-2-ylsulfanyl)aniline (PubChem CID 107779448) has the molecular formula C10H8F3N3OS and a molecular weight of 275.25 g/mol. Its IUPAC name is 4-(difluoromethoxy)-5-fluoro-2-(1H-imidazol-2-ylsulfanyl)aniline.

Molecular Properties

Compound Name4-(difluoromethoxy)-5-fluoro-2-(1H-imidazol-2-ylsulfanyl)aniline
PubChem CID107779448
Molecular FormulaC10H8F3N3OS
Molecular Weight275.25 g/mol
Exact Mass275.03
IUPAC Name4-(difluoromethoxy)-5-fluoro-2-(1H-imidazol-2-ylsulfanyl)aniline
SMILESNc1cc(F)c(OC(F)F)cc1Sc1ncc[nH]1
InChIInChI=1S/C10H8F3N3OS/c11-5-3-6(14)8(4-7(5)17-9(12)13)18-10-15-1-2-16-10/h1-4,9H,14H2,(H,15,16)
InChIKeyMLNFWMLBCAWJGO-UHFFFAOYSA-N
XLogP2.88
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(difluoromethoxy)-5-fluoro-2-(1H-imidazol-2-ylsulfanyl)aniline?
The IUPAC name of 4-(difluoromethoxy)-5-fluoro-2-(1H-imidazol-2-ylsulfanyl)aniline (CID 107779448) is 4-(difluoromethoxy)-5-fluoro-2-(1H-imidazol-2-ylsulfanyl)aniline.
What is the SMILES notation for 4-(difluoromethoxy)-5-fluoro-2-(1H-imidazol-2-ylsulfanyl)aniline?
The canonical SMILES for 4-(difluoromethoxy)-5-fluoro-2-(1H-imidazol-2-ylsulfanyl)aniline is Nc1cc(F)c(OC(F)F)cc1Sc1ncc[nH]1.
What is the InChIKey of 4-(difluoromethoxy)-5-fluoro-2-(1H-imidazol-2-ylsulfanyl)aniline?
The InChIKey is MLNFWMLBCAWJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3OS/c11-5-3-6(14)8(4-7(5)17-9(12)13)18-10-15-1-2-16-10/h1-4,9H,14H2,(H,15,16).
What are the key properties of 4-(difluoromethoxy)-5-fluoro-2-(1H-imidazol-2-ylsulfanyl)aniline?
4-(difluoromethoxy)-5-fluoro-2-(1H-imidazol-2-ylsulfanyl)aniline has a molecular weight of 275.25 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-5-fluoro-2-(1H-imidazol-2-ylsulfanyl)aniline is sourced from PubChem (CID 107779448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).