2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]ethanamine

C7H11F2N3S — CID 43144096

IUPAC2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]ethanamine
SMILESNCCSCc1nccn1C(F)F
InChIInChI=1S/C7H11F2N3S/c8-7(9)12-3-2-11-6(12)5-13-4-1-10/h2-3,7H,1,4-5,10H2
InChIKeyQLFCGRDVXHXDFO-UHFFFAOYSA-N
MW207.25 g/mol
LogP1.47
Rot. Bonds5

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

2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]ethanamine (PubChem CID 43144096) has the molecular formula C7H11F2N3S and a molecular weight of 207.25 g/mol. Its IUPAC name is 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]ethanamine.

Molecular Properties

Compound Name2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]ethanamine
PubChem CID43144096
Molecular FormulaC7H11F2N3S
Molecular Weight207.25 g/mol
Exact Mass207.06
IUPAC Name2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]ethanamine
SMILESNCCSCc1nccn1C(F)F
InChIInChI=1S/C7H11F2N3S/c8-7(9)12-3-2-11-6(12)5-13-4-1-10/h2-3,7H,1,4-5,10H2
InChIKeyQLFCGRDVXHXDFO-UHFFFAOYSA-N
XLogP1.47
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]ethanamine?
The IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]ethanamine (CID 43144096) is 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]ethanamine.
What is the SMILES notation for 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]ethanamine?
The canonical SMILES for 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]ethanamine is NCCSCc1nccn1C(F)F.
What is the InChIKey of 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]ethanamine?
The InChIKey is QLFCGRDVXHXDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2N3S/c8-7(9)12-3-2-11-6(12)5-13-4-1-10/h2-3,7H,1,4-5,10H2.
What are the key properties of 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]ethanamine?
2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]ethanamine has a molecular weight of 207.25 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]ethanamine is sourced from PubChem (CID 43144096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).