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

C13H11F4N3O2 — CID 119053044

IUPAC1-[5-(2-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]-3-(2,2,2-trifluoroethyl)urea
SMILESCc1c(NC(=O)NCC(F)(F)F)noc1-c1ccccc1F
InChIInChI=1S/C13H11F4N3O2/c1-7-10(8-4-2-3-5-9(8)14)22-20-11(7)19-12(21)18-6-13(15,16)17/h2-5H,6H2,1H3,(H2,18,19,20,21)
InChIKeyBXCWIIGHMVAJPD-UHFFFAOYSA-N
MW317.24 g/mol
LogP3.47
Rot. Bonds3

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

1-[5-(2-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 119053044) has the molecular formula C13H11F4N3O2 and a molecular weight of 317.24 g/mol. Its IUPAC name is 1-[5-(2-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[5-(2-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID119053044
Molecular FormulaC13H11F4N3O2
Molecular Weight317.24 g/mol
Exact Mass317.08
IUPAC Name1-[5-(2-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]-3-(2,2,2-trifluoroethyl)urea
SMILESCc1c(NC(=O)NCC(F)(F)F)noc1-c1ccccc1F
InChIInChI=1S/C13H11F4N3O2/c1-7-10(8-4-2-3-5-9(8)14)22-20-11(7)19-12(21)18-6-13(15,16)17/h2-5H,6H2,1H3,(H2,18,19,20,21)
InChIKeyBXCWIIGHMVAJPD-UHFFFAOYSA-N
XLogP3.47
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.24
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[5-(2-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]-3-(2,2,2-trifluoroethyl)urea (CID 119053044) is 1-[5-(2-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[5-(2-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[5-(2-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]-3-(2,2,2-trifluoroethyl)urea is Cc1c(NC(=O)NCC(F)(F)F)noc1-c1ccccc1F.
What is the InChIKey of 1-[5-(2-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is BXCWIIGHMVAJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F4N3O2/c1-7-10(8-4-2-3-5-9(8)14)22-20-11(7)19-12(21)18-6-13(15,16)17/h2-5H,6H2,1H3,(H2,18,19,20,21).
What are the key properties of 1-[5-(2-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]-3-(2,2,2-trifluoroethyl)urea?
1-[5-(2-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 317.24 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 119053044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).