4-(3,3,4,4,5,5-hexafluoro-2-phenylcyclopenten-1-yl)-5-methyl-2-phenyl-2,3-dihydro-1,3-oxazole

C21H15F6NO — CID 162575247

IUPAC4-(3,3,4,4,5,5-hexafluoro-2-phenylcyclopenten-1-yl)-5-methyl-2-phenyl-2,3-dihydro-1,3-oxazole
SMILESCC1=C(C2=C(c3ccccc3)C(F)(F)C(F)(F)C2(F)F)NC(c2ccccc2)O1
InChIInChI=1S/C21H15F6NO/c1-12-17(28-18(29-12)14-10-6-3-7-11-14)16-15(13-8-4-2-5-9-13)19(22,23)21(26,27)20(16,24)25/h2-11,18,28H,1H3
InChIKeyCKDUKEHIZPHFME-UHFFFAOYSA-N
MW411.35 g/mol
LogP5.91
Rot. Bonds3

About 4-(3,3,4,4,5,5-hexafluoro-2-phenylcyclopenten-1-yl)-5-methyl-2-phenyl-2,3-dihydro-1,3-oxazole

4-(3,3,4,4,5,5-hexafluoro-2-phenylcyclopenten-1-yl)-5-methyl-2-phenyl-2,3-dihydro-1,3-oxazole (PubChem CID 162575247) has the molecular formula C21H15F6NO and a molecular weight of 411.35 g/mol. Its IUPAC name is 4-(3,3,4,4,5,5-hexafluoro-2-phenylcyclopenten-1-yl)-5-methyl-2-phenyl-2,3-dihydro-1,3-oxazole.

Molecular Properties

Compound Name4-(3,3,4,4,5,5-hexafluoro-2-phenylcyclopenten-1-yl)-5-methyl-2-phenyl-2,3-dihydro-1,3-oxazole
PubChem CID162575247
Molecular FormulaC21H15F6NO
Molecular Weight411.35 g/mol
Exact Mass411.11
IUPAC Name4-(3,3,4,4,5,5-hexafluoro-2-phenylcyclopenten-1-yl)-5-methyl-2-phenyl-2,3-dihydro-1,3-oxazole
SMILESCC1=C(C2=C(c3ccccc3)C(F)(F)C(F)(F)C2(F)F)NC(c2ccccc2)O1
InChIInChI=1S/C21H15F6NO/c1-12-17(28-18(29-12)14-10-6-3-7-11-14)16-15(13-8-4-2-5-9-13)19(22,23)21(26,27)20(16,24)25/h2-11,18,28H,1H3
InChIKeyCKDUKEHIZPHFME-UHFFFAOYSA-N
XLogP5.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.35
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 881636
2-Methylamino-4-phenyl-2,6-bis(pentafluorophenyl)-2h-pyran
CID 15099819
(4R)-2,4-diphenyl-2-(trifluoromethyl)-1,3-oxazolidine
CID 16083877
(2R)-N-benzyl-3,3,3-trifluoro-2-phenyl-2-prop-2-enoxypropan-1-amine
CID 44226986
2,2-Diphenyloxazole
CID 129720265
(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-(2-methoxyethyl)-1-phenylethanamine
CID 18392783
5-(3,4-difluorophenyl)-4-phenyl-3-(trifluoromethyl)-2H-1,3-oxazole
CID 18701502
2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-methyl-1-phenylethanamine
CID 18986174
2-Phenyl-5-(trifluoromethyl)-2,3-dihydro-1,3-oxazole
CID 21950124
2-(4-Fluorophenyl)-5-methyl-2,3-dihydro-1,3-oxazole
CID 22563369
(2S,3S)-2-phenyl-N-[phenyl(2,2,2-trifluoroethoxy)methyl]piperidin-3-amine
CID 67725433
N-[[4-(1-propoxypropyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 69343140

Frequently Asked Questions

What is the IUPAC name of 4-(3,3,4,4,5,5-hexafluoro-2-phenylcyclopenten-1-yl)-5-methyl-2-phenyl-2,3-dihydro-1,3-oxazole?
The IUPAC name of 4-(3,3,4,4,5,5-hexafluoro-2-phenylcyclopenten-1-yl)-5-methyl-2-phenyl-2,3-dihydro-1,3-oxazole (CID 162575247) is 4-(3,3,4,4,5,5-hexafluoro-2-phenylcyclopenten-1-yl)-5-methyl-2-phenyl-2,3-dihydro-1,3-oxazole.
What is the SMILES notation for 4-(3,3,4,4,5,5-hexafluoro-2-phenylcyclopenten-1-yl)-5-methyl-2-phenyl-2,3-dihydro-1,3-oxazole?
The canonical SMILES for 4-(3,3,4,4,5,5-hexafluoro-2-phenylcyclopenten-1-yl)-5-methyl-2-phenyl-2,3-dihydro-1,3-oxazole is CC1=C(C2=C(c3ccccc3)C(F)(F)C(F)(F)C2(F)F)NC(c2ccccc2)O1.
What is the InChIKey of 4-(3,3,4,4,5,5-hexafluoro-2-phenylcyclopenten-1-yl)-5-methyl-2-phenyl-2,3-dihydro-1,3-oxazole?
The InChIKey is CKDUKEHIZPHFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F6NO/c1-12-17(28-18(29-12)14-10-6-3-7-11-14)16-15(13-8-4-2-5-9-13)19(22,23)21(26,27)20(16,24)25/h2-11,18,28H,1H3.
What are the key properties of 4-(3,3,4,4,5,5-hexafluoro-2-phenylcyclopenten-1-yl)-5-methyl-2-phenyl-2,3-dihydro-1,3-oxazole?
4-(3,3,4,4,5,5-hexafluoro-2-phenylcyclopenten-1-yl)-5-methyl-2-phenyl-2,3-dihydro-1,3-oxazole has a molecular weight of 411.35 g/mol, XLogP of 5.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3,4,4,5,5-hexafluoro-2-phenylcyclopenten-1-yl)-5-methyl-2-phenyl-2,3-dihydro-1,3-oxazole is sourced from PubChem (CID 162575247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).