N-[[2-(3,3-difluorocyclopentyl)-1H-imidazol-5-yl]methyl]-2-methoxyethanamine

C12H19F2N3O — CID 114216587

IUPACN-[[2-(3,3-difluorocyclopentyl)-1H-imidazol-5-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cnc(C2CCC(F)(F)C2)[nH]1
InChIInChI=1S/C12H19F2N3O/c1-18-5-4-15-7-10-8-16-11(17-10)9-2-3-12(13,14)6-9/h8-9,15H,2-7H2,1H3,(H,16,17)
InChIKeyDGMHUTKISPAYBD-UHFFFAOYSA-N
MW259.30 g/mol
LogP2.05
Rot. Bonds6

About N-[[2-(3,3-difluorocyclopentyl)-1H-imidazol-5-yl]methyl]-2-methoxyethanamine

N-[[2-(3,3-difluorocyclopentyl)-1H-imidazol-5-yl]methyl]-2-methoxyethanamine (PubChem CID 114216587) has the molecular formula C12H19F2N3O and a molecular weight of 259.30 g/mol. Its IUPAC name is N-[[2-(3,3-difluorocyclopentyl)-1H-imidazol-5-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[2-(3,3-difluorocyclopentyl)-1H-imidazol-5-yl]methyl]-2-methoxyethanamine
PubChem CID114216587
Molecular FormulaC12H19F2N3O
Molecular Weight259.30 g/mol
Exact Mass259.15
IUPAC NameN-[[2-(3,3-difluorocyclopentyl)-1H-imidazol-5-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cnc(C2CCC(F)(F)C2)[nH]1
InChIInChI=1S/C12H19F2N3O/c1-18-5-4-15-7-10-8-16-11(17-10)9-2-3-12(13,14)6-9/h8-9,15H,2-7H2,1H3,(H,16,17)
InChIKeyDGMHUTKISPAYBD-UHFFFAOYSA-N
XLogP2.05
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[2-(3,3-difluorocyclopentyl)-1H-imidazol-5-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[2-(3,3-difluorocyclopentyl)-1H-imidazol-5-yl]methyl]-2-methoxyethanamine (CID 114216587) is N-[[2-(3,3-difluorocyclopentyl)-1H-imidazol-5-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[2-(3,3-difluorocyclopentyl)-1H-imidazol-5-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[2-(3,3-difluorocyclopentyl)-1H-imidazol-5-yl]methyl]-2-methoxyethanamine is COCCNCc1cnc(C2CCC(F)(F)C2)[nH]1.
What is the InChIKey of N-[[2-(3,3-difluorocyclopentyl)-1H-imidazol-5-yl]methyl]-2-methoxyethanamine?
The InChIKey is DGMHUTKISPAYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2N3O/c1-18-5-4-15-7-10-8-16-11(17-10)9-2-3-12(13,14)6-9/h8-9,15H,2-7H2,1H3,(H,16,17).
What are the key properties of N-[[2-(3,3-difluorocyclopentyl)-1H-imidazol-5-yl]methyl]-2-methoxyethanamine?
N-[[2-(3,3-difluorocyclopentyl)-1H-imidazol-5-yl]methyl]-2-methoxyethanamine has a molecular weight of 259.30 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3,3-difluorocyclopentyl)-1H-imidazol-5-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 114216587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).