3,6-ditert-butyl-2-[4-(trifluoromethyl)phenyl]fluoren-9-one

C28H27F3O — CID 67048774

IUPAC3,6-ditert-butyl-2-[4-(trifluoromethyl)phenyl]fluoren-9-one
SMILESCC(C)(C)c1ccc2c(c1)-c1cc(C(C)(C)C)c(-c3ccc(C(F)(F)F)cc3)cc1C2=O
InChIInChI=1S/C28H27F3O/c1-26(2,3)18-11-12-19-21(13-18)22-15-24(27(4,5)6)20(14-23(22)25(19)32)16-7-9-17(10-8-16)28(29,30)31/h7-15H,1-6H3
InChIKeyMYADTUHKUUQAJZ-UHFFFAOYSA-N
MW436.52 g/mol
LogP8.18
Rot. Bonds1

About 3,6-ditert-butyl-2-[4-(trifluoromethyl)phenyl]fluoren-9-one

3,6-ditert-butyl-2-[4-(trifluoromethyl)phenyl]fluoren-9-one (PubChem CID 67048774) has the molecular formula C28H27F3O and a molecular weight of 436.52 g/mol. Its IUPAC name is 3,6-ditert-butyl-2-[4-(trifluoromethyl)phenyl]fluoren-9-one.

Molecular Properties

Compound Name3,6-ditert-butyl-2-[4-(trifluoromethyl)phenyl]fluoren-9-one
PubChem CID67048774
Molecular FormulaC28H27F3O
Molecular Weight436.52 g/mol
Exact Mass436.20
IUPAC Name3,6-ditert-butyl-2-[4-(trifluoromethyl)phenyl]fluoren-9-one
SMILESCC(C)(C)c1ccc2c(c1)-c1cc(C(C)(C)C)c(-c3ccc(C(F)(F)F)cc3)cc1C2=O
InChIInChI=1S/C28H27F3O/c1-26(2,3)18-11-12-19-21(13-18)22-15-24(27(4,5)6)20(14-23(22)25(19)32)16-7-9-17(10-8-16)28(29,30)31/h7-15H,1-6H3
InChIKeyMYADTUHKUUQAJZ-UHFFFAOYSA-N
XLogP8.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.52
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-2-[4-(trifluoromethyl)phenyl]fluoren-9-one?
The IUPAC name of 3,6-ditert-butyl-2-[4-(trifluoromethyl)phenyl]fluoren-9-one (CID 67048774) is 3,6-ditert-butyl-2-[4-(trifluoromethyl)phenyl]fluoren-9-one.
What is the SMILES notation for 3,6-ditert-butyl-2-[4-(trifluoromethyl)phenyl]fluoren-9-one?
The canonical SMILES for 3,6-ditert-butyl-2-[4-(trifluoromethyl)phenyl]fluoren-9-one is CC(C)(C)c1ccc2c(c1)-c1cc(C(C)(C)C)c(-c3ccc(C(F)(F)F)cc3)cc1C2=O.
What is the InChIKey of 3,6-ditert-butyl-2-[4-(trifluoromethyl)phenyl]fluoren-9-one?
The InChIKey is MYADTUHKUUQAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3O/c1-26(2,3)18-11-12-19-21(13-18)22-15-24(27(4,5)6)20(14-23(22)25(19)32)16-7-9-17(10-8-16)28(29,30)31/h7-15H,1-6H3.
What are the key properties of 3,6-ditert-butyl-2-[4-(trifluoromethyl)phenyl]fluoren-9-one?
3,6-ditert-butyl-2-[4-(trifluoromethyl)phenyl]fluoren-9-one has a molecular weight of 436.52 g/mol, XLogP of 8.18, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-2-[4-(trifluoromethyl)phenyl]fluoren-9-one is sourced from PubChem (CID 67048774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).