4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-fluoroaniline

C11H10F3N3S — CID 43303460

IUPAC4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-fluoroaniline
SMILESNc1ccc(SCc2nccn2C(F)F)c(F)c1
InChIInChI=1S/C11H10F3N3S/c12-8-5-7(15)1-2-9(8)18-6-10-16-3-4-17(10)11(13)14/h1-5,11H,6,15H2
InChIKeyURQJDYNHTCQSFO-UHFFFAOYSA-N
MW273.28 g/mol
LogP3.29
Rot. Bonds4

About 4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-fluoroaniline

4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-fluoroaniline (PubChem CID 43303460) has the molecular formula C11H10F3N3S and a molecular weight of 273.28 g/mol. Its IUPAC name is 4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-fluoroaniline.

Molecular Properties

Compound Name4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-fluoroaniline
PubChem CID43303460
Molecular FormulaC11H10F3N3S
Molecular Weight273.28 g/mol
Exact Mass273.05
IUPAC Name4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-fluoroaniline
SMILESNc1ccc(SCc2nccn2C(F)F)c(F)c1
InChIInChI=1S/C11H10F3N3S/c12-8-5-7(15)1-2-9(8)18-6-10-16-3-4-17(10)11(13)14/h1-5,11H,6,15H2
InChIKeyURQJDYNHTCQSFO-UHFFFAOYSA-N
XLogP3.29
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 53.29
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]-3-fluoroaniline?
The IUPAC name of 4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-fluoroaniline (CID 43303460) is 4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-fluoroaniline.
What is the SMILES notation for 4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-fluoroaniline?
The canonical SMILES for 4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-fluoroaniline is Nc1ccc(SCc2nccn2C(F)F)c(F)c1.
What is the InChIKey of 4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-fluoroaniline?
The InChIKey is URQJDYNHTCQSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3S/c12-8-5-7(15)1-2-9(8)18-6-10-16-3-4-17(10)11(13)14/h1-5,11H,6,15H2.
What are the key properties of 4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-fluoroaniline?
4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-fluoroaniline has a molecular weight of 273.28 g/mol, XLogP of 3.29, 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]-3-fluoroaniline is sourced from PubChem (CID 43303460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).