1-(2,1,3-benzoxadiazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea

C14H9F3N4O2 — CID 2823087

IUPAC1-(2,1,3-benzoxadiazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc2nonc2c1
InChIInChI=1S/C14H9F3N4O2/c15-14(16,17)8-2-1-3-9(6-8)18-13(22)19-10-4-5-11-12(7-10)21-23-20-11/h1-7H,(H2,18,19,22)
InChIKeyCNHQACZJTANFKQ-UHFFFAOYSA-N
MW322.25 g/mol
LogP3.89
Rot. Bonds2

About 1-(2,1,3-benzoxadiazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea

1-(2,1,3-benzoxadiazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 2823087) has the molecular formula C14H9F3N4O2 and a molecular weight of 322.25 g/mol. Its IUPAC name is 1-(2,1,3-benzoxadiazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(2,1,3-benzoxadiazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID2823087
Molecular FormulaC14H9F3N4O2
Molecular Weight322.25 g/mol
Exact Mass322.07
IUPAC Name1-(2,1,3-benzoxadiazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc2nonc2c1
InChIInChI=1S/C14H9F3N4O2/c15-14(16,17)8-2-1-3-9(6-8)18-13(22)19-10-4-5-11-12(7-10)21-23-20-11/h1-7H,(H2,18,19,22)
InChIKeyCNHQACZJTANFKQ-UHFFFAOYSA-N
XLogP3.89
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzoxadiazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(2,1,3-benzoxadiazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea (CID 2823087) is 1-(2,1,3-benzoxadiazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(2,1,3-benzoxadiazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(2,1,3-benzoxadiazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc2nonc2c1.
What is the InChIKey of 1-(2,1,3-benzoxadiazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is CNHQACZJTANFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N4O2/c15-14(16,17)8-2-1-3-9(6-8)18-13(22)19-10-4-5-11-12(7-10)21-23-20-11/h1-7H,(H2,18,19,22).
What are the key properties of 1-(2,1,3-benzoxadiazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea?
1-(2,1,3-benzoxadiazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 322.25 g/mol, XLogP of 3.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1,3-benzoxadiazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 2823087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).