1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea

C9H12F3N3O2 — CID 47360646

IUPAC1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCc1nc(CNC(=O)NCC(F)(F)F)oc1C
InChIInChI=1S/C9H12F3N3O2/c1-5-6(2)17-7(15-5)3-13-8(16)14-4-9(10,11)12/h3-4H2,1-2H3,(H2,13,14,16)
InChIKeyAYBZODMTOUTNAW-UHFFFAOYSA-N
MW251.21 g/mol
LogP1.65
Rot. Bonds3

About 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 47360646) has the molecular formula C9H12F3N3O2 and a molecular weight of 251.21 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID47360646
Molecular FormulaC9H12F3N3O2
Molecular Weight251.21 g/mol
Exact Mass251.09
IUPAC Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCc1nc(CNC(=O)NCC(F)(F)F)oc1C
InChIInChI=1S/C9H12F3N3O2/c1-5-6(2)17-7(15-5)3-13-8(16)14-4-9(10,11)12/h3-4H2,1-2H3,(H2,13,14,16)
InChIKeyAYBZODMTOUTNAW-UHFFFAOYSA-N
XLogP1.65
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea (CID 47360646) is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea is Cc1nc(CNC(=O)NCC(F)(F)F)oc1C.
What is the InChIKey of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is AYBZODMTOUTNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2/c1-5-6(2)17-7(15-5)3-13-8(16)14-4-9(10,11)12/h3-4H2,1-2H3,(H2,13,14,16).
What are the key properties of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea?
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 251.21 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 47360646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).