1-[2-(3-fluorophenyl)ethyl]-3-(1,2-oxazol-5-yl)urea

C12H12FN3O2 — CID 108814245

IUPAC1-[2-(3-fluorophenyl)ethyl]-3-(1,2-oxazol-5-yl)urea
SMILESO=C(NCCc1cccc(F)c1)Nc1ccno1
InChIInChI=1S/C12H12FN3O2/c13-10-3-1-2-9(8-10)4-6-14-12(17)16-11-5-7-15-18-11/h1-3,5,7-8H,4,6H2,(H2,14,16,17)
InChIKeyYZCNSJHTGMNVIQ-UHFFFAOYSA-N
MW249.25 g/mol
LogP2.18
Rot. Bonds4

About 1-[2-(3-fluorophenyl)ethyl]-3-(1,2-oxazol-5-yl)urea

1-[2-(3-fluorophenyl)ethyl]-3-(1,2-oxazol-5-yl)urea (PubChem CID 108814245) has the molecular formula C12H12FN3O2 and a molecular weight of 249.25 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)ethyl]-3-(1,2-oxazol-5-yl)urea.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)ethyl]-3-(1,2-oxazol-5-yl)urea
PubChem CID108814245
Molecular FormulaC12H12FN3O2
Molecular Weight249.25 g/mol
Exact Mass249.09
IUPAC Name1-[2-(3-fluorophenyl)ethyl]-3-(1,2-oxazol-5-yl)urea
SMILESO=C(NCCc1cccc(F)c1)Nc1ccno1
InChIInChI=1S/C12H12FN3O2/c13-10-3-1-2-9(8-10)4-6-14-12(17)16-11-5-7-15-18-11/h1-3,5,7-8H,4,6H2,(H2,14,16,17)
InChIKeyYZCNSJHTGMNVIQ-UHFFFAOYSA-N
XLogP2.18
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-3-(1,2-oxazol-5-yl)urea?
The IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-3-(1,2-oxazol-5-yl)urea (CID 108814245) is 1-[2-(3-fluorophenyl)ethyl]-3-(1,2-oxazol-5-yl)urea.
What is the SMILES notation for 1-[2-(3-fluorophenyl)ethyl]-3-(1,2-oxazol-5-yl)urea?
The canonical SMILES for 1-[2-(3-fluorophenyl)ethyl]-3-(1,2-oxazol-5-yl)urea is O=C(NCCc1cccc(F)c1)Nc1ccno1.
What is the InChIKey of 1-[2-(3-fluorophenyl)ethyl]-3-(1,2-oxazol-5-yl)urea?
The InChIKey is YZCNSJHTGMNVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2/c13-10-3-1-2-9(8-10)4-6-14-12(17)16-11-5-7-15-18-11/h1-3,5,7-8H,4,6H2,(H2,14,16,17).
What are the key properties of 1-[2-(3-fluorophenyl)ethyl]-3-(1,2-oxazol-5-yl)urea?
1-[2-(3-fluorophenyl)ethyl]-3-(1,2-oxazol-5-yl)urea has a molecular weight of 249.25 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)ethyl]-3-(1,2-oxazol-5-yl)urea is sourced from PubChem (CID 108814245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).