4-(2,2-difluoroethoxy)-1-(1-ethylimidazol-2-yl)butan-2-one

C11H16F2N2O2 — CID 103147102

IUPAC4-(2,2-difluoroethoxy)-1-(1-ethylimidazol-2-yl)butan-2-one
SMILESCCn1ccnc1CC(=O)CCOCC(F)F
InChIInChI=1S/C11H16F2N2O2/c1-2-15-5-4-14-11(15)7-9(16)3-6-17-8-10(12)13/h4-5,10H,2-3,6-8H2,1H3
InChIKeyUBZUJZQJTKCEDP-UHFFFAOYSA-N
MW246.26 g/mol
LogP1.69
Rot. Bonds8

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

4-(2,2-difluoroethoxy)-1-(1-ethylimidazol-2-yl)butan-2-one (PubChem CID 103147102) has the molecular formula C11H16F2N2O2 and a molecular weight of 246.26 g/mol. Its IUPAC name is 4-(2,2-difluoroethoxy)-1-(1-ethylimidazol-2-yl)butan-2-one.

Molecular Properties

Compound Name4-(2,2-difluoroethoxy)-1-(1-ethylimidazol-2-yl)butan-2-one
PubChem CID103147102
Molecular FormulaC11H16F2N2O2
Molecular Weight246.26 g/mol
Exact Mass246.12
IUPAC Name4-(2,2-difluoroethoxy)-1-(1-ethylimidazol-2-yl)butan-2-one
SMILESCCn1ccnc1CC(=O)CCOCC(F)F
InChIInChI=1S/C11H16F2N2O2/c1-2-15-5-4-14-11(15)7-9(16)3-6-17-8-10(12)13/h4-5,10H,2-3,6-8H2,1H3
InChIKeyUBZUJZQJTKCEDP-UHFFFAOYSA-N
XLogP1.69
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(1-ethylimidazol-2-yl)butan-2-one?
The IUPAC name of 4-(2,2-difluoroethoxy)-1-(1-ethylimidazol-2-yl)butan-2-one (CID 103147102) is 4-(2,2-difluoroethoxy)-1-(1-ethylimidazol-2-yl)butan-2-one.
What is the SMILES notation for 4-(2,2-difluoroethoxy)-1-(1-ethylimidazol-2-yl)butan-2-one?
The canonical SMILES for 4-(2,2-difluoroethoxy)-1-(1-ethylimidazol-2-yl)butan-2-one is CCn1ccnc1CC(=O)CCOCC(F)F.
What is the InChIKey of 4-(2,2-difluoroethoxy)-1-(1-ethylimidazol-2-yl)butan-2-one?
The InChIKey is UBZUJZQJTKCEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N2O2/c1-2-15-5-4-14-11(15)7-9(16)3-6-17-8-10(12)13/h4-5,10H,2-3,6-8H2,1H3.
What are the key properties of 4-(2,2-difluoroethoxy)-1-(1-ethylimidazol-2-yl)butan-2-one?
4-(2,2-difluoroethoxy)-1-(1-ethylimidazol-2-yl)butan-2-one has a molecular weight of 246.26 g/mol, XLogP of 1.69, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethoxy)-1-(1-ethylimidazol-2-yl)butan-2-one is sourced from PubChem (CID 103147102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).