2-butyl-5-ethyl-5-(2-fluoroethyl)-3-methylimidazol-4-one

C12H21FN2O — CID 170592378

IUPAC2-butyl-5-ethyl-5-(2-fluoroethyl)-3-methylimidazol-4-one
SMILESCCCCC1=NC(CC)(CCF)C(=O)N1C
InChIInChI=1S/C12H21FN2O/c1-4-6-7-10-14-12(5-2,8-9-13)11(16)15(10)3/h4-9H2,1-3H3
InChIKeyNOOQNWFVRXKJOX-UHFFFAOYSA-N
MW228.31 g/mol
LogP2.56
Rot. Bonds6

About 2-butyl-5-ethyl-5-(2-fluoroethyl)-3-methylimidazol-4-one

2-butyl-5-ethyl-5-(2-fluoroethyl)-3-methylimidazol-4-one (PubChem CID 170592378) has the molecular formula C12H21FN2O and a molecular weight of 228.31 g/mol. Its IUPAC name is 2-butyl-5-ethyl-5-(2-fluoroethyl)-3-methylimidazol-4-one.

Molecular Properties

Compound Name2-butyl-5-ethyl-5-(2-fluoroethyl)-3-methylimidazol-4-one
PubChem CID170592378
Molecular FormulaC12H21FN2O
Molecular Weight228.31 g/mol
Exact Mass228.16
IUPAC Name2-butyl-5-ethyl-5-(2-fluoroethyl)-3-methylimidazol-4-one
SMILESCCCCC1=NC(CC)(CCF)C(=O)N1C
InChIInChI=1S/C12H21FN2O/c1-4-6-7-10-14-12(5-2,8-9-13)11(16)15(10)3/h4-9H2,1-3H3
InChIKeyNOOQNWFVRXKJOX-UHFFFAOYSA-N
XLogP2.56
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-ethyl-5-(2-fluoroethyl)-3-methylimidazol-4-one?
The IUPAC name of 2-butyl-5-ethyl-5-(2-fluoroethyl)-3-methylimidazol-4-one (CID 170592378) is 2-butyl-5-ethyl-5-(2-fluoroethyl)-3-methylimidazol-4-one.
What is the SMILES notation for 2-butyl-5-ethyl-5-(2-fluoroethyl)-3-methylimidazol-4-one?
The canonical SMILES for 2-butyl-5-ethyl-5-(2-fluoroethyl)-3-methylimidazol-4-one is CCCCC1=NC(CC)(CCF)C(=O)N1C.
What is the InChIKey of 2-butyl-5-ethyl-5-(2-fluoroethyl)-3-methylimidazol-4-one?
The InChIKey is NOOQNWFVRXKJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21FN2O/c1-4-6-7-10-14-12(5-2,8-9-13)11(16)15(10)3/h4-9H2,1-3H3.
What are the key properties of 2-butyl-5-ethyl-5-(2-fluoroethyl)-3-methylimidazol-4-one?
2-butyl-5-ethyl-5-(2-fluoroethyl)-3-methylimidazol-4-one has a molecular weight of 228.31 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-ethyl-5-(2-fluoroethyl)-3-methylimidazol-4-one is sourced from PubChem (CID 170592378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).