5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-benzoxazole

C33H18F12N2O2 — CID 18739355

IUPAC5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-benzoxazole
SMILESCc1ccc(-c2ccc(-c3nc4cc(C(c5ccc6oc(C)nc6c5)(C(F)(F)F)C(F)(F)F)ccc4o3)cc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C33H18F12N2O2/c1-15-3-7-20(22(11-15)30(34,35)36)21-8-4-17(12-23(21)31(37,38)39)28-47-25-14-19(6-10-27(25)49-28)29(32(40,41)42,33(43,44)45)18-5-9-26-24(13-18)46-16(2)48-26/h3-14H,1-2H3
InChIKeyFXKFUYKVHHLIAE-UHFFFAOYSA-N
MW702.50 g/mol
LogP11.37
Rot. Bonds4

About 5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-benzoxazole

5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-benzoxazole (PubChem CID 18739355) has the molecular formula C33H18F12N2O2 and a molecular weight of 702.50 g/mol. Its IUPAC name is 5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-benzoxazole
PubChem CID18739355
Molecular FormulaC33H18F12N2O2
Molecular Weight702.50 g/mol
Exact Mass702.12
IUPAC Name5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-benzoxazole
SMILESCc1ccc(-c2ccc(-c3nc4cc(C(c5ccc6oc(C)nc6c5)(C(F)(F)F)C(F)(F)F)ccc4o3)cc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C33H18F12N2O2/c1-15-3-7-20(22(11-15)30(34,35)36)21-8-4-17(12-23(21)31(37,38)39)28-47-25-14-19(6-10-27(25)49-28)29(32(40,41)42,33(43,44)45)18-5-9-26-24(13-18)46-16(2)48-26/h3-14H,1-2H3
InChIKeyFXKFUYKVHHLIAE-UHFFFAOYSA-N
XLogP11.37
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.50
LogP ≤ 511.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-benzoxazole with MolForge

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Related Compounds

Benzoxazole, 2-methyl-5-phenyl-
CID 112786
Benzoxazole, 2,2'-(1,2-ethenediyl)bis(5-methyl-
CID 5332173
Fluorescent brightener 367
CID 78769
2-(4-Biphenyl)-6-phenylbenzoxazole
CID 86930
Benzoxazole, 5-methyl-2-(4-methylphenyl)-
CID 85307
2-(2'-Methylphenyl)benzoxazole
CID 154899
4,4'-Bis(2-benzoxazolyl)stilbene
CID 73744
US9714221, Example 192
CID 130233229
2-Phenyl-5-methylbenzoxazole
CID 81919
Benzoxazole, 2-(4-(2-(1,1'-biphenyl)-4-ylethenyl)phenyl)-5-(1,1-dimethylethyl)-
CID 85966
Benzoxazole, 2-(4-(2-(4-(2-benzoxazolyl)phenyl)ethenyl)phenyl)-5-methyl-
CID 5761588
4,4'-Bis(5-methyl-2-benzoxazolyl)stilbene
CID 6436901

Frequently Asked Questions

What is the IUPAC name of 5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-benzoxazole?
The IUPAC name of 5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-benzoxazole (CID 18739355) is 5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-benzoxazole is Cc1ccc(-c2ccc(-c3nc4cc(C(c5ccc6oc(C)nc6c5)(C(F)(F)F)C(F)(F)F)ccc4o3)cc2C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of 5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-benzoxazole?
The InChIKey is FXKFUYKVHHLIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H18F12N2O2/c1-15-3-7-20(22(11-15)30(34,35)36)21-8-4-17(12-23(21)31(37,38)39)28-47-25-14-19(6-10-27(25)49-28)29(32(40,41)42,33(43,44)45)18-5-9-26-24(13-18)46-16(2)48-26/h3-14H,1-2H3.
What are the key properties of 5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-benzoxazole?
5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-benzoxazole has a molecular weight of 702.50 g/mol, XLogP of 11.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 18739355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).