1-(3-acetyl-4-fluorophenyl)-3-(4,5-dihydro-1,2-oxazol-3-ylmethyl)urea

C13H14FN3O3 — CID 138047953

IUPAC1-(3-acetyl-4-fluorophenyl)-3-(4,5-dihydro-1,2-oxazol-3-ylmethyl)urea
SMILESCC(=O)c1cc(NC(=O)NCC2=NOCC2)ccc1F
InChIInChI=1S/C13H14FN3O3/c1-8(18)11-6-9(2-3-12(11)14)16-13(19)15-7-10-4-5-20-17-10/h2-3,6H,4-5,7H2,1H3,(H2,15,16,19)
InChIKeyCXXCPHBUWFCEAO-UHFFFAOYSA-N
MW279.27 g/mol
LogP1.93
Rot. Bonds4

About 1-(3-acetyl-4-fluorophenyl)-3-(4,5-dihydro-1,2-oxazol-3-ylmethyl)urea

1-(3-acetyl-4-fluorophenyl)-3-(4,5-dihydro-1,2-oxazol-3-ylmethyl)urea (PubChem CID 138047953) has the molecular formula C13H14FN3O3 and a molecular weight of 279.27 g/mol. Its IUPAC name is 1-(3-acetyl-4-fluorophenyl)-3-(4,5-dihydro-1,2-oxazol-3-ylmethyl)urea.

Molecular Properties

Compound Name1-(3-acetyl-4-fluorophenyl)-3-(4,5-dihydro-1,2-oxazol-3-ylmethyl)urea
PubChem CID138047953
Molecular FormulaC13H14FN3O3
Molecular Weight279.27 g/mol
Exact Mass279.10
IUPAC Name1-(3-acetyl-4-fluorophenyl)-3-(4,5-dihydro-1,2-oxazol-3-ylmethyl)urea
SMILESCC(=O)c1cc(NC(=O)NCC2=NOCC2)ccc1F
InChIInChI=1S/C13H14FN3O3/c1-8(18)11-6-9(2-3-12(11)14)16-13(19)15-7-10-4-5-20-17-10/h2-3,6H,4-5,7H2,1H3,(H2,15,16,19)
InChIKeyCXXCPHBUWFCEAO-UHFFFAOYSA-N
XLogP1.93
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-acetyl-4-fluorophenyl)-3-(4,5-dihydro-1,2-oxazol-3-ylmethyl)urea?
The IUPAC name of 1-(3-acetyl-4-fluorophenyl)-3-(4,5-dihydro-1,2-oxazol-3-ylmethyl)urea (CID 138047953) is 1-(3-acetyl-4-fluorophenyl)-3-(4,5-dihydro-1,2-oxazol-3-ylmethyl)urea.
What is the SMILES notation for 1-(3-acetyl-4-fluorophenyl)-3-(4,5-dihydro-1,2-oxazol-3-ylmethyl)urea?
The canonical SMILES for 1-(3-acetyl-4-fluorophenyl)-3-(4,5-dihydro-1,2-oxazol-3-ylmethyl)urea is CC(=O)c1cc(NC(=O)NCC2=NOCC2)ccc1F.
What is the InChIKey of 1-(3-acetyl-4-fluorophenyl)-3-(4,5-dihydro-1,2-oxazol-3-ylmethyl)urea?
The InChIKey is CXXCPHBUWFCEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3/c1-8(18)11-6-9(2-3-12(11)14)16-13(19)15-7-10-4-5-20-17-10/h2-3,6H,4-5,7H2,1H3,(H2,15,16,19).
What are the key properties of 1-(3-acetyl-4-fluorophenyl)-3-(4,5-dihydro-1,2-oxazol-3-ylmethyl)urea?
1-(3-acetyl-4-fluorophenyl)-3-(4,5-dihydro-1,2-oxazol-3-ylmethyl)urea has a molecular weight of 279.27 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetyl-4-fluorophenyl)-3-(4,5-dihydro-1,2-oxazol-3-ylmethyl)urea is sourced from PubChem (CID 138047953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).