4-(2,2-difluoroethoxy)-1-(1H-imidazol-2-yl)butan-2-amine

C9H15F2N3O — CID 103207136

IUPAC4-(2,2-difluoroethoxy)-1-(1H-imidazol-2-yl)butan-2-amine
SMILESNC(CCOCC(F)F)Cc1ncc[nH]1
InChIInChI=1S/C9H15F2N3O/c10-8(11)6-15-4-1-7(12)5-9-13-2-3-14-9/h2-3,7-8H,1,4-6,12H2,(H,13,14)
InChIKeyFKHWNUZIHXSXGM-UHFFFAOYSA-N
MW219.23 g/mol
LogP0.95
Rot. Bonds7

About 4-(2,2-difluoroethoxy)-1-(1H-imidazol-2-yl)butan-2-amine

4-(2,2-difluoroethoxy)-1-(1H-imidazol-2-yl)butan-2-amine (PubChem CID 103207136) has the molecular formula C9H15F2N3O and a molecular weight of 219.23 g/mol. Its IUPAC name is 4-(2,2-difluoroethoxy)-1-(1H-imidazol-2-yl)butan-2-amine.

Molecular Properties

Compound Name4-(2,2-difluoroethoxy)-1-(1H-imidazol-2-yl)butan-2-amine
PubChem CID103207136
Molecular FormulaC9H15F2N3O
Molecular Weight219.23 g/mol
Exact Mass219.12
IUPAC Name4-(2,2-difluoroethoxy)-1-(1H-imidazol-2-yl)butan-2-amine
SMILESNC(CCOCC(F)F)Cc1ncc[nH]1
InChIInChI=1S/C9H15F2N3O/c10-8(11)6-15-4-1-7(12)5-9-13-2-3-14-9/h2-3,7-8H,1,4-6,12H2,(H,13,14)
InChIKeyFKHWNUZIHXSXGM-UHFFFAOYSA-N
XLogP0.95
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.23
LogP ≤ 50.95
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 4-(2,2-difluoroethoxy)-1-(1H-imidazol-2-yl)butan-2-amine?
The IUPAC name of 4-(2,2-difluoroethoxy)-1-(1H-imidazol-2-yl)butan-2-amine (CID 103207136) is 4-(2,2-difluoroethoxy)-1-(1H-imidazol-2-yl)butan-2-amine.
What is the SMILES notation for 4-(2,2-difluoroethoxy)-1-(1H-imidazol-2-yl)butan-2-amine?
The canonical SMILES for 4-(2,2-difluoroethoxy)-1-(1H-imidazol-2-yl)butan-2-amine is NC(CCOCC(F)F)Cc1ncc[nH]1.
What is the InChIKey of 4-(2,2-difluoroethoxy)-1-(1H-imidazol-2-yl)butan-2-amine?
The InChIKey is FKHWNUZIHXSXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2N3O/c10-8(11)6-15-4-1-7(12)5-9-13-2-3-14-9/h2-3,7-8H,1,4-6,12H2,(H,13,14).
What are the key properties of 4-(2,2-difluoroethoxy)-1-(1H-imidazol-2-yl)butan-2-amine?
4-(2,2-difluoroethoxy)-1-(1H-imidazol-2-yl)butan-2-amine has a molecular weight of 219.23 g/mol, XLogP of 0.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethoxy)-1-(1H-imidazol-2-yl)butan-2-amine is sourced from PubChem (CID 103207136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).