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

C19H10F19NO — CID 90941741

IUPAC5-[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
SMILESFC(F)(F)C(F)(C(F)(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/C19H10F19NO/c20-11(21,7-9-6-10(39-40-9)8-4-2-1-3-5-8)13(23,24)15(27,28)17(31,32)16(29,30)14(25,26)12(22,18(33,34)35)19(36,37)38/h1-6,9,39H,7H2
InChIKeyQSZMLYDHGLQJOK-UHFFFAOYSA-N
MW629.26 g/mol
LogP7.97
Rot. Bonds9

About 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

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 (PubChem CID 90941741) has the molecular formula C19H10F19NO and a molecular weight of 629.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID90941741
Molecular FormulaC19H10F19NO
Molecular Weight629.26 g/mol
Exact Mass629.05
IUPAC Name5-[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
SMILESFC(F)(F)C(F)(C(F)(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/C19H10F19NO/c20-11(21,7-9-6-10(39-40-9)8-4-2-1-3-5-8)13(23,24)15(27,28)17(31,32)16(29,30)14(25,26)12(22,18(33,34)35)19(36,37)38/h1-6,9,39H,7H2
InChIKeyQSZMLYDHGLQJOK-UHFFFAOYSA-N
XLogP7.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.26
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[2,2,3,3,4,4,5,5,6,6,7,7,8,9,9,9-hexadecafluoro-8-(trifluoromethyl)nonyl]-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
(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-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazole
CID 90810848
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
1-phenyl-N-(2,2,2-trifluoroethoxy)ethenamine
CID 90980629
5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluorononyl)-3-phenyl-2,5-dihydro-1,2-oxazole
CID 91040505

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is FC(F)(F)C(F)(C(F)(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-[2,2,3,3,4,4,5,5,6,6,7,7,8,9,9,9-hexadecafluoro-8-(trifluoromethyl)nonyl]-3-phenyl-2,5-dihydro-1,2-oxazole?
The InChIKey is QSZMLYDHGLQJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F19NO/c20-11(21,7-9-6-10(39-40-9)8-4-2-1-3-5-8)13(23,24)15(27,28)17(31,32)16(29,30)14(25,26)12(22,18(33,34)35)19(36,37)38/h1-6,9,39H,7H2.
What are the key properties of 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?
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 has a molecular weight of 629.26 g/mol, XLogP of 7.97, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,2,3,3,4,4,5,5,6,6,7,7,8,9,9,9-hexadecafluoro-8-(trifluoromethyl)nonyl]-3-phenyl-2,5-dihydro-1,2-oxazole is sourced from PubChem (CID 90941741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).