1-[2-(4-fluoroanilino)ethyl]-3-propan-2-ylimidazol-2-one

C14H18FN3O — CID 80582579

IUPAC1-[2-(4-fluoroanilino)ethyl]-3-propan-2-ylimidazol-2-one
SMILESCC(C)n1ccn(CCNc2ccc(F)cc2)c1=O
InChIInChI=1S/C14H18FN3O/c1-11(2)18-10-9-17(14(18)19)8-7-16-13-5-3-12(15)4-6-13/h3-6,9-11,16H,7-8H2,1-2H3
InChIKeyLMRYGBWDQWGUDD-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.48
Rot. Bonds5

About 1-[2-(4-fluoroanilino)ethyl]-3-propan-2-ylimidazol-2-one

1-[2-(4-fluoroanilino)ethyl]-3-propan-2-ylimidazol-2-one (PubChem CID 80582579) has the molecular formula C14H18FN3O and a molecular weight of 263.32 g/mol. Its IUPAC name is 1-[2-(4-fluoroanilino)ethyl]-3-propan-2-ylimidazol-2-one.

Molecular Properties

Compound Name1-[2-(4-fluoroanilino)ethyl]-3-propan-2-ylimidazol-2-one
PubChem CID80582579
Molecular FormulaC14H18FN3O
Molecular Weight263.32 g/mol
Exact Mass263.14
IUPAC Name1-[2-(4-fluoroanilino)ethyl]-3-propan-2-ylimidazol-2-one
SMILESCC(C)n1ccn(CCNc2ccc(F)cc2)c1=O
InChIInChI=1S/C14H18FN3O/c1-11(2)18-10-9-17(14(18)19)8-7-16-13-5-3-12(15)4-6-13/h3-6,9-11,16H,7-8H2,1-2H3
InChIKeyLMRYGBWDQWGUDD-UHFFFAOYSA-N
XLogP2.48
TPSA38.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluoroanilino)ethyl]-3-propan-2-ylimidazol-2-one?
The IUPAC name of 1-[2-(4-fluoroanilino)ethyl]-3-propan-2-ylimidazol-2-one (CID 80582579) is 1-[2-(4-fluoroanilino)ethyl]-3-propan-2-ylimidazol-2-one.
What is the SMILES notation for 1-[2-(4-fluoroanilino)ethyl]-3-propan-2-ylimidazol-2-one?
The canonical SMILES for 1-[2-(4-fluoroanilino)ethyl]-3-propan-2-ylimidazol-2-one is CC(C)n1ccn(CCNc2ccc(F)cc2)c1=O.
What is the InChIKey of 1-[2-(4-fluoroanilino)ethyl]-3-propan-2-ylimidazol-2-one?
The InChIKey is LMRYGBWDQWGUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O/c1-11(2)18-10-9-17(14(18)19)8-7-16-13-5-3-12(15)4-6-13/h3-6,9-11,16H,7-8H2,1-2H3.
What are the key properties of 1-[2-(4-fluoroanilino)ethyl]-3-propan-2-ylimidazol-2-one?
1-[2-(4-fluoroanilino)ethyl]-3-propan-2-ylimidazol-2-one has a molecular weight of 263.32 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluoroanilino)ethyl]-3-propan-2-ylimidazol-2-one is sourced from PubChem (CID 80582579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).