1-[3-phenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,2-oxazol-4-yl]ethanol

C17H10F13NO2 — CID 11016646

IUPAC1-[3-phenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,2-oxazol-4-yl]ethanol
SMILESCC(O)c1c(-c2ccccc2)noc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H10F13NO2/c1-7(32)9-10(8-5-3-2-4-6-8)31-33-11(9)12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h2-7,32H,1H3
InChIKeyMZVCCEMGFOPRSQ-UHFFFAOYSA-N
MW507.25 g/mol
LogP6.59
Rot. Bonds7

About 1-[3-phenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,2-oxazol-4-yl]ethanol

1-[3-phenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,2-oxazol-4-yl]ethanol (PubChem CID 11016646) has the molecular formula C17H10F13NO2 and a molecular weight of 507.25 g/mol. Its IUPAC name is 1-[3-phenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,2-oxazol-4-yl]ethanol.

Molecular Properties

Compound Name1-[3-phenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,2-oxazol-4-yl]ethanol
PubChem CID11016646
Molecular FormulaC17H10F13NO2
Molecular Weight507.25 g/mol
Exact Mass507.05
IUPAC Name1-[3-phenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,2-oxazol-4-yl]ethanol
SMILESCC(O)c1c(-c2ccccc2)noc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H10F13NO2/c1-7(32)9-10(8-5-3-2-4-6-8)31-33-11(9)12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h2-7,32H,1H3
InChIKeyMZVCCEMGFOPRSQ-UHFFFAOYSA-N
XLogP6.59
TPSA46.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.25
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[3-phenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,2-oxazol-4-yl]ethanol with MolForge

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Related Compounds

4-methyl-3-phenyl-5-(trifluoromethyl)-1,2-oxazole
CID 10263127
4-diphenoxyphosphoryl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-phenyl-1,2-oxazole
CID 10053142
1-(3-phenyl-4-propan-2-yl-1,2-oxazol-5-yl)ethanamine
CID 83850381
(1S)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanol
CID 66264576
ethyl 5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-3-phenyl-1,2-oxazole-4-carboxylate
CID 15514968
(1S)-1-[2-phenyl-4-(trifluoromethyl)quinolin-3-yl]ethanol
CID 91447505
5-(1-hydroxyethyl)-3-phenyl-1,2-oxazole-4-carboxylic acid
CID 162957038
3-(4-fluorophenyl)-4-(1-hydroxyethyl)-N-(1-phenylethyl)-1,2-oxazole-5-carboxamide
CID 162800225
(2S,3S)-4,4,5,5,6,6,7,7,7-nonafluoro-3-hydroxy-2-methyl-3-phenylheptanamide
CID 132934571
ethyl 5-[bromo(difluoro)methyl]-3-phenyl-1,2-oxazole-4-carboxylate
CID 23236715
3-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-ol
CID 63345367
3-(4-fluorophenyl)-4-[(1S)-1-hydroxyethyl]-N-(2,2,2-trifluoroethyl)-1,2-oxazole-5-carboxamide
CID 100630633

Frequently Asked Questions

What is the IUPAC name of 1-[3-phenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,2-oxazol-4-yl]ethanol?
The IUPAC name of 1-[3-phenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,2-oxazol-4-yl]ethanol (CID 11016646) is 1-[3-phenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,2-oxazol-4-yl]ethanol.
What is the SMILES notation for 1-[3-phenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,2-oxazol-4-yl]ethanol?
The canonical SMILES for 1-[3-phenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,2-oxazol-4-yl]ethanol is CC(O)c1c(-c2ccccc2)noc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-[3-phenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,2-oxazol-4-yl]ethanol?
The InChIKey is MZVCCEMGFOPRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F13NO2/c1-7(32)9-10(8-5-3-2-4-6-8)31-33-11(9)12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h2-7,32H,1H3.
What are the key properties of 1-[3-phenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,2-oxazol-4-yl]ethanol?
1-[3-phenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,2-oxazol-4-yl]ethanol has a molecular weight of 507.25 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-phenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,2-oxazol-4-yl]ethanol is sourced from PubChem (CID 11016646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).