1-[1-(4-chlorophenyl)-3,3,3-trifluoropropyl]-3-(1,2-oxazol-3-ylmethyl)urea

C14H13ClF3N3O2 — CID 75394777

IUPAC1-[1-(4-chlorophenyl)-3,3,3-trifluoropropyl]-3-(1,2-oxazol-3-ylmethyl)urea
SMILESO=C(NCc1ccon1)NC(CC(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C14H13ClF3N3O2/c15-10-3-1-9(2-4-10)12(7-14(16,17)18)20-13(22)19-8-11-5-6-23-21-11/h1-6,12H,7-8H2,(H2,19,20,22)
InChIKeyDFTDYKOONWKOBD-UHFFFAOYSA-N
MW347.72 g/mol
LogP3.82
Rot. Bonds5

About 1-[1-(4-chlorophenyl)-3,3,3-trifluoropropyl]-3-(1,2-oxazol-3-ylmethyl)urea

1-[1-(4-chlorophenyl)-3,3,3-trifluoropropyl]-3-(1,2-oxazol-3-ylmethyl)urea (PubChem CID 75394777) has the molecular formula C14H13ClF3N3O2 and a molecular weight of 347.72 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-3,3,3-trifluoropropyl]-3-(1,2-oxazol-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)-3,3,3-trifluoropropyl]-3-(1,2-oxazol-3-ylmethyl)urea
PubChem CID75394777
Molecular FormulaC14H13ClF3N3O2
Molecular Weight347.72 g/mol
Exact Mass347.06
IUPAC Name1-[1-(4-chlorophenyl)-3,3,3-trifluoropropyl]-3-(1,2-oxazol-3-ylmethyl)urea
SMILESO=C(NCc1ccon1)NC(CC(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C14H13ClF3N3O2/c15-10-3-1-9(2-4-10)12(7-14(16,17)18)20-13(22)19-8-11-5-6-23-21-11/h1-6,12H,7-8H2,(H2,19,20,22)
InChIKeyDFTDYKOONWKOBD-UHFFFAOYSA-N
XLogP3.82
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.72
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)-3,3,3-trifluoropropyl]-3-(1,2-oxazol-3-ylmethyl)urea?
The IUPAC name of 1-[1-(4-chlorophenyl)-3,3,3-trifluoropropyl]-3-(1,2-oxazol-3-ylmethyl)urea (CID 75394777) is 1-[1-(4-chlorophenyl)-3,3,3-trifluoropropyl]-3-(1,2-oxazol-3-ylmethyl)urea.
What is the SMILES notation for 1-[1-(4-chlorophenyl)-3,3,3-trifluoropropyl]-3-(1,2-oxazol-3-ylmethyl)urea?
The canonical SMILES for 1-[1-(4-chlorophenyl)-3,3,3-trifluoropropyl]-3-(1,2-oxazol-3-ylmethyl)urea is O=C(NCc1ccon1)NC(CC(F)(F)F)c1ccc(Cl)cc1.
What is the InChIKey of 1-[1-(4-chlorophenyl)-3,3,3-trifluoropropyl]-3-(1,2-oxazol-3-ylmethyl)urea?
The InChIKey is DFTDYKOONWKOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3N3O2/c15-10-3-1-9(2-4-10)12(7-14(16,17)18)20-13(22)19-8-11-5-6-23-21-11/h1-6,12H,7-8H2,(H2,19,20,22).
What are the key properties of 1-[1-(4-chlorophenyl)-3,3,3-trifluoropropyl]-3-(1,2-oxazol-3-ylmethyl)urea?
1-[1-(4-chlorophenyl)-3,3,3-trifluoropropyl]-3-(1,2-oxazol-3-ylmethyl)urea has a molecular weight of 347.72 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)-3,3,3-trifluoropropyl]-3-(1,2-oxazol-3-ylmethyl)urea is sourced from PubChem (CID 75394777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).