2,3,4,5,6-pentafluoro-N-[1-phenyl-2-[4-(2,4,6-trimethylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]ethenyl]aniline

C26H21F5N2O — CID 139985819

IUPAC2,3,4,5,6-pentafluoro-N-[1-phenyl-2-[4-(2,4,6-trimethylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]ethenyl]aniline
SMILESCc1cc(C)c(C2COC(C=C(Nc3c(F)c(F)c(F)c(F)c3F)c3ccccc3)=N2)c(C)c1
InChIInChI=1S/C26H21F5N2O/c1-13-9-14(2)20(15(3)10-13)18-12-34-19(32-18)11-17(16-7-5-4-6-8-16)33-26-24(30)22(28)21(27)23(29)25(26)31/h4-11,18,33H,12H2,1-3H3
InChIKeyWYBWZVREFGPXSY-UHFFFAOYSA-N
MW472.46 g/mol
LogP6.93
Rot. Bonds5

About 2,3,4,5,6-pentafluoro-N-[1-phenyl-2-[4-(2,4,6-trimethylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]ethenyl]aniline

2,3,4,5,6-pentafluoro-N-[1-phenyl-2-[4-(2,4,6-trimethylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]ethenyl]aniline (PubChem CID 139985819) has the molecular formula C26H21F5N2O and a molecular weight of 472.46 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-[1-phenyl-2-[4-(2,4,6-trimethylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]ethenyl]aniline.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-[1-phenyl-2-[4-(2,4,6-trimethylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]ethenyl]aniline
PubChem CID139985819
Molecular FormulaC26H21F5N2O
Molecular Weight472.46 g/mol
Exact Mass472.16
IUPAC Name2,3,4,5,6-pentafluoro-N-[1-phenyl-2-[4-(2,4,6-trimethylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]ethenyl]aniline
SMILESCc1cc(C)c(C2COC(C=C(Nc3c(F)c(F)c(F)c(F)c3F)c3ccccc3)=N2)c(C)c1
InChIInChI=1S/C26H21F5N2O/c1-13-9-14(2)20(15(3)10-13)18-12-34-19(32-18)11-17(16-7-5-4-6-8-16)33-26-24(30)22(28)21(27)23(29)25(26)31/h4-11,18,33H,12H2,1-3H3
InChIKeyWYBWZVREFGPXSY-UHFFFAOYSA-N
XLogP6.93
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.46
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N-[1-phenyl-2-[4-(2,4,6-trimethylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]ethenyl]aniline?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-[1-phenyl-2-[4-(2,4,6-trimethylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]ethenyl]aniline (CID 139985819) is 2,3,4,5,6-pentafluoro-N-[1-phenyl-2-[4-(2,4,6-trimethylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]ethenyl]aniline.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-[1-phenyl-2-[4-(2,4,6-trimethylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]ethenyl]aniline?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-[1-phenyl-2-[4-(2,4,6-trimethylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]ethenyl]aniline is Cc1cc(C)c(C2COC(C=C(Nc3c(F)c(F)c(F)c(F)c3F)c3ccccc3)=N2)c(C)c1.
What is the InChIKey of 2,3,4,5,6-pentafluoro-N-[1-phenyl-2-[4-(2,4,6-trimethylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]ethenyl]aniline?
The InChIKey is WYBWZVREFGPXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F5N2O/c1-13-9-14(2)20(15(3)10-13)18-12-34-19(32-18)11-17(16-7-5-4-6-8-16)33-26-24(30)22(28)21(27)23(29)25(26)31/h4-11,18,33H,12H2,1-3H3.
What are the key properties of 2,3,4,5,6-pentafluoro-N-[1-phenyl-2-[4-(2,4,6-trimethylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]ethenyl]aniline?
2,3,4,5,6-pentafluoro-N-[1-phenyl-2-[4-(2,4,6-trimethylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]ethenyl]aniline has a molecular weight of 472.46 g/mol, XLogP of 6.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluoro-N-[1-phenyl-2-[4-(2,4,6-trimethylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]ethenyl]aniline is sourced from PubChem (CID 139985819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).