1-(4-chlorophenyl)-3-[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]urea

C15H9ClF3N3O3 — CID 54613280

IUPAC1-(4-chlorophenyl)-3-[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1nc2ccc(OC(F)(F)F)cc2o1
InChIInChI=1S/C15H9ClF3N3O3/c16-8-1-3-9(4-2-8)20-13(23)22-14-21-11-6-5-10(7-12(11)24-14)25-15(17,18)19/h1-7H,(H2,20,21,22,23)
InChIKeyLNZCGFSWJRHEAM-UHFFFAOYSA-N
MW371.70 g/mol
LogP5.02
Rot. Bonds3

About 1-(4-chlorophenyl)-3-[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]urea

1-(4-chlorophenyl)-3-[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]urea (PubChem CID 54613280) has the molecular formula C15H9ClF3N3O3 and a molecular weight of 371.70 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]urea
PubChem CID54613280
Molecular FormulaC15H9ClF3N3O3
Molecular Weight371.70 g/mol
Exact Mass371.03
IUPAC Name1-(4-chlorophenyl)-3-[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1nc2ccc(OC(F)(F)F)cc2o1
InChIInChI=1S/C15H9ClF3N3O3/c16-8-1-3-9(4-2-8)20-13(23)22-14-21-11-6-5-10(7-12(11)24-14)25-15(17,18)19/h1-7H,(H2,20,21,22,23)
InChIKeyLNZCGFSWJRHEAM-UHFFFAOYSA-N
XLogP5.02
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.70
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]urea (CID 54613280) is 1-(4-chlorophenyl)-3-[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]urea is O=C(Nc1ccc(Cl)cc1)Nc1nc2ccc(OC(F)(F)F)cc2o1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]urea?
The InChIKey is LNZCGFSWJRHEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF3N3O3/c16-8-1-3-9(4-2-8)20-13(23)22-14-21-11-6-5-10(7-12(11)24-14)25-15(17,18)19/h1-7H,(H2,20,21,22,23).
What are the key properties of 1-(4-chlorophenyl)-3-[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]urea?
1-(4-chlorophenyl)-3-[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]urea has a molecular weight of 371.70 g/mol, XLogP of 5.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]urea is sourced from PubChem (CID 54613280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).