N-[[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrol-3-yl]methyl]-2-methoxyethanamine

C13H18F2N4O — CID 66406034

IUPACN-[[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrol-3-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccn(Cc2nccn2C(F)F)c1
InChIInChI=1S/C13H18F2N4O/c1-20-7-4-16-8-11-2-5-18(9-11)10-12-17-3-6-19(12)13(14)15/h2-3,5-6,9,13,16H,4,7-8,10H2,1H3
InChIKeyJHJMZLWGECSKKS-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.86
Rot. Bonds8

About N-[[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrol-3-yl]methyl]-2-methoxyethanamine

N-[[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrol-3-yl]methyl]-2-methoxyethanamine (PubChem CID 66406034) has the molecular formula C13H18F2N4O and a molecular weight of 284.31 g/mol. Its IUPAC name is N-[[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrol-3-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrol-3-yl]methyl]-2-methoxyethanamine
PubChem CID66406034
Molecular FormulaC13H18F2N4O
Molecular Weight284.31 g/mol
Exact Mass284.14
IUPAC NameN-[[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrol-3-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccn(Cc2nccn2C(F)F)c1
InChIInChI=1S/C13H18F2N4O/c1-20-7-4-16-8-11-2-5-18(9-11)10-12-17-3-6-19(12)13(14)15/h2-3,5-6,9,13,16H,4,7-8,10H2,1H3
InChIKeyJHJMZLWGECSKKS-UHFFFAOYSA-N
XLogP1.86
TPSA44.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrol-3-yl]methyl]-2-methoxyethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrol-3-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrol-3-yl]methyl]-2-methoxyethanamine (CID 66406034) is N-[[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrol-3-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrol-3-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrol-3-yl]methyl]-2-methoxyethanamine is COCCNCc1ccn(Cc2nccn2C(F)F)c1.
What is the InChIKey of N-[[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrol-3-yl]methyl]-2-methoxyethanamine?
The InChIKey is JHJMZLWGECSKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N4O/c1-20-7-4-16-8-11-2-5-18(9-11)10-12-17-3-6-19(12)13(14)15/h2-3,5-6,9,13,16H,4,7-8,10H2,1H3.
What are the key properties of N-[[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrol-3-yl]methyl]-2-methoxyethanamine?
N-[[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrol-3-yl]methyl]-2-methoxyethanamine has a molecular weight of 284.31 g/mol, XLogP of 1.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrol-3-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 66406034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).