5-chloro-2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]aniline

C11H10ClF2N3S — CID 43144101

IUPAC5-chloro-2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]aniline
SMILESNc1cc(Cl)ccc1SCc1nccn1C(F)F
InChIInChI=1S/C11H10ClF2N3S/c12-7-1-2-9(8(15)5-7)18-6-10-16-3-4-17(10)11(13)14/h1-5,11H,6,15H2
InChIKeyGKQKGELRIFFMDX-UHFFFAOYSA-N
MW289.74 g/mol
LogP3.81
Rot. Bonds4

About 5-chloro-2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]aniline

5-chloro-2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]aniline (PubChem CID 43144101) has the molecular formula C11H10ClF2N3S and a molecular weight of 289.74 g/mol. Its IUPAC name is 5-chloro-2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]aniline.

Molecular Properties

Compound Name5-chloro-2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]aniline
PubChem CID43144101
Molecular FormulaC11H10ClF2N3S
Molecular Weight289.74 g/mol
Exact Mass289.03
IUPAC Name5-chloro-2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]aniline
SMILESNc1cc(Cl)ccc1SCc1nccn1C(F)F
InChIInChI=1S/C11H10ClF2N3S/c12-7-1-2-9(8(15)5-7)18-6-10-16-3-4-17(10)11(13)14/h1-5,11H,6,15H2
InChIKeyGKQKGELRIFFMDX-UHFFFAOYSA-N
XLogP3.81
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-chloro-2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]aniline?
The IUPAC name of 5-chloro-2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]aniline (CID 43144101) is 5-chloro-2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]aniline.
What is the SMILES notation for 5-chloro-2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]aniline?
The canonical SMILES for 5-chloro-2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]aniline is Nc1cc(Cl)ccc1SCc1nccn1C(F)F.
What is the InChIKey of 5-chloro-2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]aniline?
The InChIKey is GKQKGELRIFFMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF2N3S/c12-7-1-2-9(8(15)5-7)18-6-10-16-3-4-17(10)11(13)14/h1-5,11H,6,15H2.
What are the key properties of 5-chloro-2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]aniline?
5-chloro-2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]aniline has a molecular weight of 289.74 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]aniline is sourced from PubChem (CID 43144101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).