1-hydroxy-1-[1-[3-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]ethyl]urea

C13H14F3N3O3 — CID 57145845

IUPAC1-hydroxy-1-[1-[3-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]ethyl]urea
SMILESCC(C1C=C(c2ccc(C(F)(F)F)cc2)NO1)N(O)C(N)=O
InChIInChI=1S/C13H14F3N3O3/c1-7(19(21)12(17)20)11-6-10(18-22-11)8-2-4-9(5-3-8)13(14,15)16/h2-7,11,18,21H,1H3,(H2,17,20)
InChIKeyDQIVJAKQDCUCFB-UHFFFAOYSA-N
MW317.27 g/mol
LogP2.11
Rot. Bonds3

About 1-hydroxy-1-[1-[3-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]ethyl]urea

1-hydroxy-1-[1-[3-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]ethyl]urea (PubChem CID 57145845) has the molecular formula C13H14F3N3O3 and a molecular weight of 317.27 g/mol. Its IUPAC name is 1-hydroxy-1-[1-[3-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]ethyl]urea.

Molecular Properties

Compound Name1-hydroxy-1-[1-[3-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]ethyl]urea
PubChem CID57145845
Molecular FormulaC13H14F3N3O3
Molecular Weight317.27 g/mol
Exact Mass317.10
IUPAC Name1-hydroxy-1-[1-[3-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]ethyl]urea
SMILESCC(C1C=C(c2ccc(C(F)(F)F)cc2)NO1)N(O)C(N)=O
InChIInChI=1S/C13H14F3N3O3/c1-7(19(21)12(17)20)11-6-10(18-22-11)8-2-4-9(5-3-8)13(14,15)16/h2-7,11,18,21H,1H3,(H2,17,20)
InChIKeyDQIVJAKQDCUCFB-UHFFFAOYSA-N
XLogP2.11
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-methoxyethyl)-5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-one
CID 20229661
1-Hydroxy-1-[1-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 54012977
1-[[3-(4-Fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]-1-hydroxyurea
CID 57012206
1-[1-[3-(4-Fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]ethyl]-1-hydroxyurea
CID 57013220
N-[[3-(3,4-difluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 57079825
1-[[3-(4-Fluorophenyl)-2,5-dihydro-1,2-oxazol-4-yl]methyl]-1-hydroxyurea
CID 57095982
N-[[3-(3,4,5-trifluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 57124880
1-[[3-(4-Fluorophenyl)-5-methyl-2,5-dihydro-1,2-oxazol-4-yl]methyl]-1-hydroxyurea
CID 57161067
N-[[3-(4-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 57233056
1-Hydroxy-1-[1-[3-(4-propan-2-ylphenyl)-2,5-dihydro-1,2-oxazol-5-yl]ethyl]urea
CID 57039301
1-Hydroxy-1-[1-[3-(4-propan-2-ylphenyl)-2,5-dihydro-1,2-oxazol-4-yl]ethyl]urea
CID 57076895
1-Hydroxy-1-[1-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)ethyl]urea
CID 57120100

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-1-[1-[3-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]ethyl]urea?
The IUPAC name of 1-hydroxy-1-[1-[3-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]ethyl]urea (CID 57145845) is 1-hydroxy-1-[1-[3-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]ethyl]urea.
What is the SMILES notation for 1-hydroxy-1-[1-[3-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]ethyl]urea?
The canonical SMILES for 1-hydroxy-1-[1-[3-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]ethyl]urea is CC(C1C=C(c2ccc(C(F)(F)F)cc2)NO1)N(O)C(N)=O.
What is the InChIKey of 1-hydroxy-1-[1-[3-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]ethyl]urea?
The InChIKey is DQIVJAKQDCUCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O3/c1-7(19(21)12(17)20)11-6-10(18-22-11)8-2-4-9(5-3-8)13(14,15)16/h2-7,11,18,21H,1H3,(H2,17,20).
What are the key properties of 1-hydroxy-1-[1-[3-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]ethyl]urea?
1-hydroxy-1-[1-[3-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]ethyl]urea has a molecular weight of 317.27 g/mol, XLogP of 2.11, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1-[1-[3-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]ethyl]urea is sourced from PubChem (CID 57145845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).