5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecyl)-3-phenyl-2,5-dihydro-1,2-oxazole

C20H10F21NO — CID 91064460

IUPAC5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecyl)-3-phenyl-2,5-dihydro-1,2-oxazole
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1C=C(c2ccccc2)NO1
InChIInChI=1S/C20H10F21NO/c21-11(22,7-9-6-10(42-43-9)8-4-2-1-3-5-8)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)17(33,34)18(35,36)19(37,38)20(39,40)41/h1-6,9,42H,7H2
InChIKeyQMNBFVZEFNTWOV-UHFFFAOYSA-N
MW679.26 g/mol
LogP8.60
Rot. Bonds11

About 5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecyl)-3-phenyl-2,5-dihydro-1,2-oxazole

5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecyl)-3-phenyl-2,5-dihydro-1,2-oxazole (PubChem CID 91064460) has the molecular formula C20H10F21NO and a molecular weight of 679.26 g/mol. Its IUPAC name is 5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecyl)-3-phenyl-2,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecyl)-3-phenyl-2,5-dihydro-1,2-oxazole
PubChem CID91064460
Molecular FormulaC20H10F21NO
Molecular Weight679.26 g/mol
Exact Mass679.04
IUPAC Name5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecyl)-3-phenyl-2,5-dihydro-1,2-oxazole
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1C=C(c2ccccc2)NO1
InChIInChI=1S/C20H10F21NO/c21-11(22,7-9-6-10(42-43-9)8-4-2-1-3-5-8)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)17(33,34)18(35,36)19(37,38)20(39,40)41/h1-6,9,42H,7H2
InChIKeyQMNBFVZEFNTWOV-UHFFFAOYSA-N
XLogP8.60
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.26
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecyl)-3-phenyl-2,5-dihydro-1,2-oxazole with MolForge

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Related Compounds

1-[3,5-bis(trifluoromethyl)phenyl]-N-phenylmethoxyethenamine
CID 57100784
5-(4-Fluorophenyl)-3-(3-iodophenyl)-2,5-dihydro-1,2-oxazole
CID 57249872
(3S,5S)-3-(2-fluorophenyl)-3-methyl-5-(trifluoromethyl)-1,2-oxazolidine
CID 71663144
(3R,5R)-3-(2-fluorophenyl)-3-methyl-5-(trifluoromethyl)-1,2-oxazolidine
CID 71663859
(3S,5S)-3-(fluoromethyl)-3-(2-fluorophenyl)-5-(trifluoromethyl)-1,2-oxazolidine
CID 89717666
(3R,5R)-3-(fluoromethyl)-3-(2-fluorophenyl)-5-(trifluoromethyl)-1,2-oxazolidine
CID 89717916
(3S,5S)-3-(2,6-difluorophenyl)-3-methyl-5-(trifluoromethyl)isoxazolidine
CID 90303154
(3R,5R)-3-(2,6-difluorophenyl)-3-methyl-5-(trifluoromethyl)isoxazolidine
CID 90303196
3-(4-Fluorophenyl)-5-(2-phenylethyl)-2,5-dihydro-1,2-oxazole
CID 90865219
5-Benzyl-3-(4-fluorophenyl)-2,5-dihydro-1,2-oxazole
CID 90911263
5-[2,2,3,3,4,4,5,5,6,6,7,7,8,9,9,9-Hexadecafluoro-8-(trifluoromethyl)nonyl]-3-phenyl-2,5-dihydro-1,2-oxazole
CID 90941741
1-phenyl-N-(2,2,2-trifluoroethoxy)ethenamine
CID 90980629

Frequently Asked Questions

What is the IUPAC name of 5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecyl)-3-phenyl-2,5-dihydro-1,2-oxazole?
The IUPAC name of 5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecyl)-3-phenyl-2,5-dihydro-1,2-oxazole (CID 91064460) is 5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecyl)-3-phenyl-2,5-dihydro-1,2-oxazole.
What is the SMILES notation for 5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecyl)-3-phenyl-2,5-dihydro-1,2-oxazole?
The canonical SMILES for 5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecyl)-3-phenyl-2,5-dihydro-1,2-oxazole is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1C=C(c2ccccc2)NO1.
What is the InChIKey of 5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecyl)-3-phenyl-2,5-dihydro-1,2-oxazole?
The InChIKey is QMNBFVZEFNTWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10F21NO/c21-11(22,7-9-6-10(42-43-9)8-4-2-1-3-5-8)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)17(33,34)18(35,36)19(37,38)20(39,40)41/h1-6,9,42H,7H2.
What are the key properties of 5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecyl)-3-phenyl-2,5-dihydro-1,2-oxazole?
5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecyl)-3-phenyl-2,5-dihydro-1,2-oxazole has a molecular weight of 679.26 g/mol, XLogP of 8.60, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecyl)-3-phenyl-2,5-dihydro-1,2-oxazole is sourced from PubChem (CID 91064460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).