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

C9H12F2N2O2 — CID 103206574

IUPAC4-(2,2-difluoroethoxy)-1-(1H-imidazol-2-yl)butan-2-one
SMILESO=C(CCOCC(F)F)Cc1ncc[nH]1
InChIInChI=1S/C9H12F2N2O2/c10-8(11)6-15-4-1-7(14)5-9-12-2-3-13-9/h2-3,8H,1,4-6H2,(H,12,13)
InChIKeyJCSMHGOJDOLSQG-UHFFFAOYSA-N
MW218.20 g/mol
LogP1.19
Rot. Bonds7

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

4-(2,2-difluoroethoxy)-1-(1H-imidazol-2-yl)butan-2-one (PubChem CID 103206574) has the molecular formula C9H12F2N2O2 and a molecular weight of 218.20 g/mol. Its IUPAC name is 4-(2,2-difluoroethoxy)-1-(1H-imidazol-2-yl)butan-2-one.

Molecular Properties

Compound Name4-(2,2-difluoroethoxy)-1-(1H-imidazol-2-yl)butan-2-one
PubChem CID103206574
Molecular FormulaC9H12F2N2O2
Molecular Weight218.20 g/mol
Exact Mass218.09
IUPAC Name4-(2,2-difluoroethoxy)-1-(1H-imidazol-2-yl)butan-2-one
SMILESO=C(CCOCC(F)F)Cc1ncc[nH]1
InChIInChI=1S/C9H12F2N2O2/c10-8(11)6-15-4-1-7(14)5-9-12-2-3-13-9/h2-3,8H,1,4-6H2,(H,12,13)
InChIKeyJCSMHGOJDOLSQG-UHFFFAOYSA-N
XLogP1.19
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-trifluoro-3-(1H-imidazol-2-yl)propan-2-one
CID 15215849
4,4,4-trifluoro-1-(1H-imidazol-2-yl)butan-2-one
CID 43162790
N-(1H-imidazol-2-ylmethyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 64196815
5,5,5-trifluoro-1-(1H-imidazol-2-yl)pentan-2-one
CID 65712128
1-(1-Methylimidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146819
1-(1-Ethylimidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146823
4-(2,2-Difluoroethoxy)-1-(1-methylimidazol-2-yl)butan-2-one
CID 103147097
4-(2,2-Difluoroethoxy)-1-(1-ethylimidazol-2-yl)butan-2-one
CID 103147102
1-(1H-imidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103206575
1-(1H-imidazol-2-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one
CID 103206576
4-(2,2-difluoroethoxy)-1-(1H-imidazol-2-yl)butan-2-amine
CID 103207136
1-(1H-imidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
CID 103207137

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethoxy)-1-(1H-imidazol-2-yl)butan-2-one?
The IUPAC name of 4-(2,2-difluoroethoxy)-1-(1H-imidazol-2-yl)butan-2-one (CID 103206574) is 4-(2,2-difluoroethoxy)-1-(1H-imidazol-2-yl)butan-2-one.
What is the SMILES notation for 4-(2,2-difluoroethoxy)-1-(1H-imidazol-2-yl)butan-2-one?
The canonical SMILES for 4-(2,2-difluoroethoxy)-1-(1H-imidazol-2-yl)butan-2-one is O=C(CCOCC(F)F)Cc1ncc[nH]1.
What is the InChIKey of 4-(2,2-difluoroethoxy)-1-(1H-imidazol-2-yl)butan-2-one?
The InChIKey is JCSMHGOJDOLSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2O2/c10-8(11)6-15-4-1-7(14)5-9-12-2-3-13-9/h2-3,8H,1,4-6H2,(H,12,13).
What are the key properties of 4-(2,2-difluoroethoxy)-1-(1H-imidazol-2-yl)butan-2-one?
4-(2,2-difluoroethoxy)-1-(1H-imidazol-2-yl)butan-2-one has a molecular weight of 218.20 g/mol, XLogP of 1.19, 7 rotatable bonds, 1 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-one is sourced from PubChem (CID 103206574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).