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

C8H13F2N3O2S — CID 60918922

IUPACN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylsulfonylethanamine
SMILESCS(=O)(=O)CCNCc1nccn1C(F)F
InChIInChI=1S/C8H13F2N3O2S/c1-16(14,15)5-3-11-6-7-12-2-4-13(7)8(9)10/h2,4,8,11H,3,5-6H2,1H3
InChIKeyXALKZXLVWGMBDT-UHFFFAOYSA-N
MW253.27 g/mol
LogP0.41
Rot. Bonds6

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

N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylsulfonylethanamine (PubChem CID 60918922) has the molecular formula C8H13F2N3O2S and a molecular weight of 253.27 g/mol. Its IUPAC name is N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylsulfonylethanamine.

Molecular Properties

Compound NameN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylsulfonylethanamine
PubChem CID60918922
Molecular FormulaC8H13F2N3O2S
Molecular Weight253.27 g/mol
Exact Mass253.07
IUPAC NameN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylsulfonylethanamine
SMILESCS(=O)(=O)CCNCc1nccn1C(F)F
InChIInChI=1S/C8H13F2N3O2S/c1-16(14,15)5-3-11-6-7-12-2-4-13(7)8(9)10/h2,4,8,11H,3,5-6H2,1H3
InChIKeyXALKZXLVWGMBDT-UHFFFAOYSA-N
XLogP0.41
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methylsulfonylethanamine?
The IUPAC name of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylsulfonylethanamine (CID 60918922) is N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylsulfonylethanamine.
What is the SMILES notation for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylsulfonylethanamine?
The canonical SMILES for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylsulfonylethanamine is CS(=O)(=O)CCNCc1nccn1C(F)F.
What is the InChIKey of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylsulfonylethanamine?
The InChIKey is XALKZXLVWGMBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2N3O2S/c1-16(14,15)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-methylsulfonylethanamine?
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylsulfonylethanamine has a molecular weight of 253.27 g/mol, XLogP of 0.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylsulfonylethanamine is sourced from PubChem (CID 60918922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).