1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

C15H15ClF3N3O2 — CID 59380891

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)no1
InChIInChI=1S/C15H15ClF3N3O2/c1-14(2,3)11-7-12(22-24-11)21-13(23)20-8-4-5-10(16)9(6-8)15(17,18)19/h4-7H,1-3H3,(H2,20,21,22,23)
InChIKeyBQCMETJRSANYTI-UHFFFAOYSA-N
MW361.75 g/mol
LogP5.29
Rot. Bonds2

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 59380891) has the molecular formula C15H15ClF3N3O2 and a molecular weight of 361.75 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
PubChem CID59380891
Molecular FormulaC15H15ClF3N3O2
Molecular Weight361.75 g/mol
Exact Mass361.08
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)no1
InChIInChI=1S/C15H15ClF3N3O2/c1-14(2,3)11-7-12(22-24-11)21-13(23)20-8-4-5-10(16)9(6-8)15(17,18)19/h4-7H,1-3H3,(H2,20,21,22,23)
InChIKeyBQCMETJRSANYTI-UHFFFAOYSA-N
XLogP5.29
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.75
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 59380891) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)no1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is BQCMETJRSANYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF3N3O2/c1-14(2,3)11-7-12(22-24-11)21-13(23)20-8-4-5-10(16)9(6-8)15(17,18)19/h4-7H,1-3H3,(H2,20,21,22,23).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 361.75 g/mol, XLogP of 5.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 59380891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).