2,4-ditert-butyl-4-fluorocyclohexa-2,5-dien-1-one

C14H21FO — CID 11447436

IUPAC2,4-ditert-butyl-4-fluorocyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(F)(C(C)(C)C)C=CC1=O
InChIInChI=1S/C14H21FO/c1-12(2,3)10-9-14(15,13(4,5)6)8-7-11(10)16/h7-9H,1-6H3
InChIKeyWDCHRXYOPQEGFC-UHFFFAOYSA-N
MW224.32 g/mol
LogP3.85
Rot. Bonds

About 2,4-ditert-butyl-4-fluorocyclohexa-2,5-dien-1-one

2,4-ditert-butyl-4-fluorocyclohexa-2,5-dien-1-one (PubChem CID 11447436) has the molecular formula C14H21FO and a molecular weight of 224.32 g/mol. Its IUPAC name is 2,4-ditert-butyl-4-fluorocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,4-ditert-butyl-4-fluorocyclohexa-2,5-dien-1-one
PubChem CID11447436
Molecular FormulaC14H21FO
Molecular Weight224.32 g/mol
Exact Mass224.16
IUPAC Name2,4-ditert-butyl-4-fluorocyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(F)(C(C)(C)C)C=CC1=O
InChIInChI=1S/C14H21FO/c1-12(2,3)10-9-14(15,13(4,5)6)8-7-11(10)16/h7-9H,1-6H3
InChIKeyWDCHRXYOPQEGFC-UHFFFAOYSA-N
XLogP3.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-tert-butyl-4-fluorocyclohexa-2,5-dien-1-one
CID 12969847
2-tert-butylcyclohexa-2,5-diene-1,4-dione;ruthenium
CID 174971310
3-tert-butylcyclohexa-3,5-diene-1,2-dione
CID 22003419
3-tert-butyl-4-methylidenecyclohexa-2,5-dien-1-one;ethane
CID 158643750
2,6-ditert-butyl-4-(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)peroxy-4-methylcyclohexa-2,5-dien-1-one
CID 10994331
2,6-ditert-butyl-4,6-dichlorocyclohexa-2,4-dien-1-one
CID 3761002
2,4-ditert-butyl-6-(3,5-ditert-butyl-6-oxocyclohexa-1,4-dien-1-yl)cyclohexa-2,5-dien-1-one
CID 168842362
5-tert-butyl-6-methylidenecyclohexa-2,4-dien-1-one
CID 59831176
6-tert-butyl-4-(3-tert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohex-2-en-1-one
CID 175429829
2,6-ditert-butyl-4-hydroxy-4-(trichloromethyl)cyclohexa-2,5-dien-1-one
CID 10980712
2,6-ditert-butyl-4-methyl-6-prop-2-enylcyclohexa-2,4-dien-1-one
CID 135068471
1,3-dimethyl-4-oxocyclohexa-2,5-diene-1-carboxamide
CID 58388165

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-4-fluorocyclohexa-2,5-dien-1-one?
The IUPAC name of 2,4-ditert-butyl-4-fluorocyclohexa-2,5-dien-1-one (CID 11447436) is 2,4-ditert-butyl-4-fluorocyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,4-ditert-butyl-4-fluorocyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,4-ditert-butyl-4-fluorocyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(F)(C(C)(C)C)C=CC1=O.
What is the InChIKey of 2,4-ditert-butyl-4-fluorocyclohexa-2,5-dien-1-one?
The InChIKey is WDCHRXYOPQEGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FO/c1-12(2,3)10-9-14(15,13(4,5)6)8-7-11(10)16/h7-9H,1-6H3.
What are the key properties of 2,4-ditert-butyl-4-fluorocyclohexa-2,5-dien-1-one?
2,4-ditert-butyl-4-fluorocyclohexa-2,5-dien-1-one has a molecular weight of 224.32 g/mol, XLogP of 3.85, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-4-fluorocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 11447436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).