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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Related Compounds

N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3,3-dimethylbutan-1-amine
CID 115641541
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-pyrrolidin-1-ylethanamine
CID 60721196
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-methylsulfanylpropan-1-amine
CID 63966469
4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]butanoic acid
CID 43473335
3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-N-propan-2-ylpropanamide
CID 115641552
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethylbutan-1-amine
CID 115641650
2-cyclobutyl-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]ethanamine
CID 115690184
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 55202481
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(2-methoxyethoxy)butan-1-amine
CID 115641598
3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115577436
2-bromo-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]prop-2-en-1-amine
CID 115641627
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-(3-methylphenyl)ethanamine
CID 62313737

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).