4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]aniline

C11H11F2N3S — CID 43299164

IUPAC4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]aniline
SMILESNc1ccc(SCc2nccn2C(F)F)cc1
InChIInChI=1S/C11H11F2N3S/c12-11(13)16-6-5-15-10(16)7-17-9-3-1-8(14)2-4-9/h1-6,11H,7,14H2
InChIKeyQXHDZIFLUDUGJT-UHFFFAOYSA-N
MW255.29 g/mol
LogP3.15
Rot. Bonds4

About 4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]aniline

4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]aniline (PubChem CID 43299164) has the molecular formula C11H11F2N3S and a molecular weight of 255.29 g/mol. Its IUPAC name is 4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]aniline.

Molecular Properties

Compound Name4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]aniline
PubChem CID43299164
Molecular FormulaC11H11F2N3S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]aniline
SMILESNc1ccc(SCc2nccn2C(F)F)cc1
InChIInChI=1S/C11H11F2N3S/c12-11(13)16-6-5-15-10(16)7-17-9-3-1-8(14)2-4-9/h1-6,11H,7,14H2
InChIKeyQXHDZIFLUDUGJT-UHFFFAOYSA-N
XLogP3.15
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 53.15
H-Bond Donors ≤ 51
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-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]aniline?
The IUPAC name of 4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]aniline (CID 43299164) is 4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]aniline.
What is the SMILES notation for 4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]aniline?
The canonical SMILES for 4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]aniline is Nc1ccc(SCc2nccn2C(F)F)cc1.
What is the InChIKey of 4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]aniline?
The InChIKey is QXHDZIFLUDUGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N3S/c12-11(13)16-6-5-15-10(16)7-17-9-3-1-8(14)2-4-9/h1-6,11H,7,14H2.
What are the key properties of 4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]aniline?
4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]aniline has a molecular weight of 255.29 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]aniline is sourced from PubChem (CID 43299164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).