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

C10H14F2N2O2 — CID 103147097

IUPAC4-(2,2-difluoroethoxy)-1-(1-methylimidazol-2-yl)butan-2-one
SMILESCn1ccnc1CC(=O)CCOCC(F)F
InChIInChI=1S/C10H14F2N2O2/c1-14-4-3-13-10(14)6-8(15)2-5-16-7-9(11)12/h3-4,9H,2,5-7H2,1H3
InChIKeyLICQCKIBTYGJQJ-UHFFFAOYSA-N
MW232.23 g/mol
LogP1.20
Rot. Bonds7

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

4-(2,2-difluoroethoxy)-1-(1-methylimidazol-2-yl)butan-2-one (PubChem CID 103147097) has the molecular formula C10H14F2N2O2 and a molecular weight of 232.23 g/mol. Its IUPAC name is 4-(2,2-difluoroethoxy)-1-(1-methylimidazol-2-yl)butan-2-one.

Molecular Properties

Compound Name4-(2,2-difluoroethoxy)-1-(1-methylimidazol-2-yl)butan-2-one
PubChem CID103147097
Molecular FormulaC10H14F2N2O2
Molecular Weight232.23 g/mol
Exact Mass232.10
IUPAC Name4-(2,2-difluoroethoxy)-1-(1-methylimidazol-2-yl)butan-2-one
SMILESCn1ccnc1CC(=O)CCOCC(F)F
InChIInChI=1S/C10H14F2N2O2/c1-14-4-3-13-10(14)6-8(15)2-5-16-7-9(11)12/h3-4,9H,2,5-7H2,1H3
InChIKeyLICQCKIBTYGJQJ-UHFFFAOYSA-N
XLogP1.20
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 51.20
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-methylimidazol-2-yl)butan-2-one?
The IUPAC name of 4-(2,2-difluoroethoxy)-1-(1-methylimidazol-2-yl)butan-2-one (CID 103147097) is 4-(2,2-difluoroethoxy)-1-(1-methylimidazol-2-yl)butan-2-one.
What is the SMILES notation for 4-(2,2-difluoroethoxy)-1-(1-methylimidazol-2-yl)butan-2-one?
The canonical SMILES for 4-(2,2-difluoroethoxy)-1-(1-methylimidazol-2-yl)butan-2-one is Cn1ccnc1CC(=O)CCOCC(F)F.
What is the InChIKey of 4-(2,2-difluoroethoxy)-1-(1-methylimidazol-2-yl)butan-2-one?
The InChIKey is LICQCKIBTYGJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2N2O2/c1-14-4-3-13-10(14)6-8(15)2-5-16-7-9(11)12/h3-4,9H,2,5-7H2,1H3.
What are the key properties of 4-(2,2-difluoroethoxy)-1-(1-methylimidazol-2-yl)butan-2-one?
4-(2,2-difluoroethoxy)-1-(1-methylimidazol-2-yl)butan-2-one has a molecular weight of 232.23 g/mol, XLogP of 1.20, 7 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-methylimidazol-2-yl)butan-2-one is sourced from PubChem (CID 103147097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).