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

C8H13F2N3OS — CID 115641707

IUPACN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylsulfinylethanamine
SMILESCS(=O)CCNCc1nccn1C(F)F
InChIInChI=1S/C8H13F2N3OS/c1-15(14)5-3-11-6-7-12-2-4-13(7)8(9)10/h2,4,8,11H,3,5-6H2,1H3
InChIKeyCSAYHBXIRGKHHY-UHFFFAOYSA-N
MW237.27 g/mol
LogP0.75
Rot. Bonds6

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

N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylsulfinylethanamine (PubChem CID 115641707) has the molecular formula C8H13F2N3OS and a molecular weight of 237.27 g/mol. Its IUPAC name is N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylsulfinylethanamine.

Molecular Properties

Compound NameN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylsulfinylethanamine
PubChem CID115641707
Molecular FormulaC8H13F2N3OS
Molecular Weight237.27 g/mol
Exact Mass237.07
IUPAC NameN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylsulfinylethanamine
SMILESCS(=O)CCNCc1nccn1C(F)F
InChIInChI=1S/C8H13F2N3OS/c1-15(14)5-3-11-6-7-12-2-4-13(7)8(9)10/h2,4,8,11H,3,5-6H2,1H3
InChIKeyCSAYHBXIRGKHHY-UHFFFAOYSA-N
XLogP0.75
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 50.75
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-methylsulfinylethanamine?
The IUPAC name of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylsulfinylethanamine (CID 115641707) is N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylsulfinylethanamine.
What is the SMILES notation for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylsulfinylethanamine?
The canonical SMILES for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylsulfinylethanamine is CS(=O)CCNCc1nccn1C(F)F.
What is the InChIKey of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylsulfinylethanamine?
The InChIKey is CSAYHBXIRGKHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2N3OS/c1-15(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-methylsulfinylethanamine?
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylsulfinylethanamine has a molecular weight of 237.27 g/mol, XLogP of 0.75, 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-methylsulfinylethanamine is sourced from PubChem (CID 115641707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).