1-[2-(3,4-difluorophenoxy)ethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea

C14H15F2N3O3 — CID 56782645

IUPAC1-[2-(3,4-difluorophenoxy)ethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea
SMILESCc1noc(C)c1NC(=O)NCCOc1ccc(F)c(F)c1
InChIInChI=1S/C14H15F2N3O3/c1-8-13(9(2)22-19-8)18-14(20)17-5-6-21-10-3-4-11(15)12(16)7-10/h3-4,7H,5-6H2,1-2H3,(H2,17,18,20)
InChIKeyADHTWZRBPDYJIL-UHFFFAOYSA-N
MW311.29 g/mol
LogP2.77
Rot. Bonds5

About 1-[2-(3,4-difluorophenoxy)ethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea

1-[2-(3,4-difluorophenoxy)ethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea (PubChem CID 56782645) has the molecular formula C14H15F2N3O3 and a molecular weight of 311.29 g/mol. Its IUPAC name is 1-[2-(3,4-difluorophenoxy)ethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea.

Molecular Properties

Compound Name1-[2-(3,4-difluorophenoxy)ethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea
PubChem CID56782645
Molecular FormulaC14H15F2N3O3
Molecular Weight311.29 g/mol
Exact Mass311.11
IUPAC Name1-[2-(3,4-difluorophenoxy)ethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea
SMILESCc1noc(C)c1NC(=O)NCCOc1ccc(F)c(F)c1
InChIInChI=1S/C14H15F2N3O3/c1-8-13(9(2)22-19-8)18-14(20)17-5-6-21-10-3-4-11(15)12(16)7-10/h3-4,7H,5-6H2,1-2H3,(H2,17,18,20)
InChIKeyADHTWZRBPDYJIL-UHFFFAOYSA-N
XLogP2.77
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 52.77
H-Bond Donors ≤ 52
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 1-[2-(3,4-difluorophenoxy)ethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea?
The IUPAC name of 1-[2-(3,4-difluorophenoxy)ethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea (CID 56782645) is 1-[2-(3,4-difluorophenoxy)ethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea.
What is the SMILES notation for 1-[2-(3,4-difluorophenoxy)ethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea?
The canonical SMILES for 1-[2-(3,4-difluorophenoxy)ethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea is Cc1noc(C)c1NC(=O)NCCOc1ccc(F)c(F)c1.
What is the InChIKey of 1-[2-(3,4-difluorophenoxy)ethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea?
The InChIKey is ADHTWZRBPDYJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2N3O3/c1-8-13(9(2)22-19-8)18-14(20)17-5-6-21-10-3-4-11(15)12(16)7-10/h3-4,7H,5-6H2,1-2H3,(H2,17,18,20).
What are the key properties of 1-[2-(3,4-difluorophenoxy)ethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea?
1-[2-(3,4-difluorophenoxy)ethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea has a molecular weight of 311.29 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-difluorophenoxy)ethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea is sourced from PubChem (CID 56782645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).