2-(2,6-difluorophenyl)-4-[4-phenyl-1-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]-4,5-dihydro-1,3-oxazole

C22H16F5NO2 — CID 21188029

IUPAC2-(2,6-difluorophenyl)-4-[4-phenyl-1-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]-4,5-dihydro-1,3-oxazole
SMILESFc1cccc(F)c1C1=NC(C2(OC(F)(F)F)C=CC(c3ccccc3)C=C2)CO1
InChIInChI=1S/C22H16F5NO2/c23-16-7-4-8-17(24)19(16)20-28-18(13-29-20)21(30-22(25,26)27)11-9-15(10-12-21)14-5-2-1-3-6-14/h1-12,15,18H,13H2
InChIKeyDNLYOADHNPBNRM-UHFFFAOYSA-N
MW421.37 g/mol
LogP5.30
Rot. Bonds4

About 2-(2,6-difluorophenyl)-4-[4-phenyl-1-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]-4,5-dihydro-1,3-oxazole

2-(2,6-difluorophenyl)-4-[4-phenyl-1-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]-4,5-dihydro-1,3-oxazole (PubChem CID 21188029) has the molecular formula C22H16F5NO2 and a molecular weight of 421.37 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-[4-phenyl-1-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-[4-phenyl-1-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]-4,5-dihydro-1,3-oxazole
PubChem CID21188029
Molecular FormulaC22H16F5NO2
Molecular Weight421.37 g/mol
Exact Mass421.11
IUPAC Name2-(2,6-difluorophenyl)-4-[4-phenyl-1-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]-4,5-dihydro-1,3-oxazole
SMILESFc1cccc(F)c1C1=NC(C2(OC(F)(F)F)C=CC(c3ccccc3)C=C2)CO1
InChIInChI=1S/C22H16F5NO2/c23-16-7-4-8-17(24)19(16)20-28-18(13-29-20)21(30-22(25,26)27)11-9-15(10-12-21)14-5-2-1-3-6-14/h1-12,15,18H,13H2
InChIKeyDNLYOADHNPBNRM-UHFFFAOYSA-N
XLogP5.30
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.37
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-4-[4-phenyl-1-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-(2,6-difluorophenyl)-4-[4-phenyl-1-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]-4,5-dihydro-1,3-oxazole (CID 21188029) is 2-(2,6-difluorophenyl)-4-[4-phenyl-1-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-(2,6-difluorophenyl)-4-[4-phenyl-1-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-(2,6-difluorophenyl)-4-[4-phenyl-1-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]-4,5-dihydro-1,3-oxazole is Fc1cccc(F)c1C1=NC(C2(OC(F)(F)F)C=CC(c3ccccc3)C=C2)CO1.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-[4-phenyl-1-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]-4,5-dihydro-1,3-oxazole?
The InChIKey is DNLYOADHNPBNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F5NO2/c23-16-7-4-8-17(24)19(16)20-28-18(13-29-20)21(30-22(25,26)27)11-9-15(10-12-21)14-5-2-1-3-6-14/h1-12,15,18H,13H2.
What are the key properties of 2-(2,6-difluorophenyl)-4-[4-phenyl-1-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]-4,5-dihydro-1,3-oxazole?
2-(2,6-difluorophenyl)-4-[4-phenyl-1-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]-4,5-dihydro-1,3-oxazole has a molecular weight of 421.37 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-4-[4-phenyl-1-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 21188029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).