1-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)urea

C14H14F3N3O4 — CID 70038811

IUPAC1-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)urea
SMILESCOc1cc(OC)c(C(F)(F)F)cc1N(C(N)=O)c1cc(C)on1
InChIInChI=1S/C14H14F3N3O4/c1-7-4-12(19-24-7)20(13(18)21)9-5-8(14(15,16)17)10(22-2)6-11(9)23-3/h4-6H,1-3H3,(H2,18,21)
InChIKeyBBMITLIIJYSATL-UHFFFAOYSA-N
MW345.28 g/mol
LogP3.24
Rot. Bonds4

About 1-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)urea

1-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)urea (PubChem CID 70038811) has the molecular formula C14H14F3N3O4 and a molecular weight of 345.28 g/mol. Its IUPAC name is 1-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)urea.

Molecular Properties

Compound Name1-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)urea
PubChem CID70038811
Molecular FormulaC14H14F3N3O4
Molecular Weight345.28 g/mol
Exact Mass345.09
IUPAC Name1-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)urea
SMILESCOc1cc(OC)c(C(F)(F)F)cc1N(C(N)=O)c1cc(C)on1
InChIInChI=1S/C14H14F3N3O4/c1-7-4-12(19-24-7)20(13(18)21)9-5-8(14(15,16)17)10(22-2)6-11(9)23-3/h4-6H,1-3H3,(H2,18,21)
InChIKeyBBMITLIIJYSATL-UHFFFAOYSA-N
XLogP3.24
TPSA90.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.28
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)urea?
The IUPAC name of 1-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)urea (CID 70038811) is 1-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)urea.
What is the SMILES notation for 1-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)urea?
The canonical SMILES for 1-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)urea is COc1cc(OC)c(C(F)(F)F)cc1N(C(N)=O)c1cc(C)on1.
What is the InChIKey of 1-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)urea?
The InChIKey is BBMITLIIJYSATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O4/c1-7-4-12(19-24-7)20(13(18)21)9-5-8(14(15,16)17)10(22-2)6-11(9)23-3/h4-6H,1-3H3,(H2,18,21).
What are the key properties of 1-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)urea?
1-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)urea has a molecular weight of 345.28 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 70038811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).