N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylsulfanylethanamine

C8H13F2N3S — CID 60719437

IUPACN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylsulfanylethanamine
SMILESCSCCNCc1nccn1C(F)F
InChIInChI=1S/C8H13F2N3S/c1-14-5-3-11-6-7-12-2-4-13(7)8(9)10/h2,4,8,11H,3,5-6H2,1H3
InChIKeyUFYBMBLFDACXGC-UHFFFAOYSA-N
MW221.28 g/mol
LogP1.73
Rot. Bonds6

About N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylsulfanylethanamine

N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylsulfanylethanamine (PubChem CID 60719437) has the molecular formula C8H13F2N3S and a molecular weight of 221.28 g/mol. Its IUPAC name is N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylsulfanylethanamine.

Molecular Properties

Compound NameN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylsulfanylethanamine
PubChem CID60719437
Molecular FormulaC8H13F2N3S
Molecular Weight221.28 g/mol
Exact Mass221.08
IUPAC NameN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylsulfanylethanamine
SMILESCSCCNCc1nccn1C(F)F
InChIInChI=1S/C8H13F2N3S/c1-14-5-3-11-6-7-12-2-4-13(7)8(9)10/h2,4,8,11H,3,5-6H2,1H3
InChIKeyUFYBMBLFDACXGC-UHFFFAOYSA-N
XLogP1.73
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 51.73
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 N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylsulfanylethanamine?
The IUPAC name of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylsulfanylethanamine (CID 60719437) is N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylsulfanylethanamine.
What is the SMILES notation for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylsulfanylethanamine?
The canonical SMILES for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylsulfanylethanamine is CSCCNCc1nccn1C(F)F.
What is the InChIKey of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylsulfanylethanamine?
The InChIKey is UFYBMBLFDACXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2N3S/c1-14-5-3-11-6-7-12-2-4-13(7)8(9)10/h2,4,8,11H,3,5-6H2,1H3.
What are the key properties of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylsulfanylethanamine?
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylsulfanylethanamine has a molecular weight of 221.28 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylsulfanylethanamine is sourced from PubChem (CID 60719437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).