2-(3,4,5-trifluorophenyl)-4,5-dihydro-1,3-oxazole

C9H6F3NO — CID 102025471

IUPAC2-(3,4,5-trifluorophenyl)-4,5-dihydro-1,3-oxazole
SMILESFc1cc(C2=NCCO2)cc(F)c1F
InChIInChI=1S/C9H6F3NO/c10-6-3-5(4-7(11)8(6)12)9-13-1-2-14-9/h3-4H,1-2H2
InChIKeyRCJKBJDBVQKYDU-UHFFFAOYSA-N
MW201.15 g/mol
LogP1.88
Rot. Bonds1

About 2-(3,4,5-trifluorophenyl)-4,5-dihydro-1,3-oxazole

2-(3,4,5-trifluorophenyl)-4,5-dihydro-1,3-oxazole (PubChem CID 102025471) has the molecular formula C9H6F3NO and a molecular weight of 201.15 g/mol. Its IUPAC name is 2-(3,4,5-trifluorophenyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-(3,4,5-trifluorophenyl)-4,5-dihydro-1,3-oxazole
PubChem CID102025471
Molecular FormulaC9H6F3NO
Molecular Weight201.15 g/mol
Exact Mass201.04
IUPAC Name2-(3,4,5-trifluorophenyl)-4,5-dihydro-1,3-oxazole
SMILESFc1cc(C2=NCCO2)cc(F)c1F
InChIInChI=1S/C9H6F3NO/c10-6-3-5(4-7(11)8(6)12)9-13-1-2-14-9/h3-4H,1-2H2
InChIKeyRCJKBJDBVQKYDU-UHFFFAOYSA-N
XLogP1.88
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.15
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4,5-trifluorophenyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-(3,4,5-trifluorophenyl)-4,5-dihydro-1,3-oxazole (CID 102025471) is 2-(3,4,5-trifluorophenyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-(3,4,5-trifluorophenyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-(3,4,5-trifluorophenyl)-4,5-dihydro-1,3-oxazole is Fc1cc(C2=NCCO2)cc(F)c1F.
What is the InChIKey of 2-(3,4,5-trifluorophenyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is RCJKBJDBVQKYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO/c10-6-3-5(4-7(11)8(6)12)9-13-1-2-14-9/h3-4H,1-2H2.
What are the key properties of 2-(3,4,5-trifluorophenyl)-4,5-dihydro-1,3-oxazole?
2-(3,4,5-trifluorophenyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 201.15 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5-trifluorophenyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 102025471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).