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

C10H13FO — CID 12969847

IUPAC4-tert-butyl-4-fluorocyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1(F)C=CC(=O)C=C1
InChIInChI=1S/C10H13FO/c1-9(2,3)10(11)6-4-8(12)5-7-10/h4-7H,1-3H3
InChIKeyYMRQPKUGJLCYRZ-UHFFFAOYSA-N
MW168.21 g/mol
LogP2.44
Rot. Bonds

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

4-tert-butyl-4-fluorocyclohexa-2,5-dien-1-one (PubChem CID 12969847) has the molecular formula C10H13FO and a molecular weight of 168.21 g/mol. Its IUPAC name is 4-tert-butyl-4-fluorocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-tert-butyl-4-fluorocyclohexa-2,5-dien-1-one
PubChem CID12969847
Molecular FormulaC10H13FO
Molecular Weight168.21 g/mol
Exact Mass168.10
IUPAC Name4-tert-butyl-4-fluorocyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1(F)C=CC(=O)C=C1
InChIInChI=1S/C10H13FO/c1-9(2,3)10(11)6-4-8(12)5-7-10/h4-7H,1-3H3
InChIKeyYMRQPKUGJLCYRZ-UHFFFAOYSA-N
XLogP2.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.21
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,4-ditert-butyl-4-fluorocyclohexa-2,5-dien-1-one
CID 11447436
cyclohexa-2,5-diene-1,4-dione;ethane
CID 91596056
4-bromo-4-ethylcyclohexa-2,5-dien-1-one
CID 71332770
4-(trifluoromethyl)-4-trimethylsilyloxycyclohexa-2,5-dien-1-one
CID 23237044
4-methoxy-4-methylcyclohexa-2,5-dien-1-one
CID 687255
4-tert-butylperoxy-4-propan-2-ylcyclohexa-2,5-dien-1-one
CID 15266135
1,2-dioxaspiro[2.5]octa-4,7-dien-6-one
CID 71337471
4-fluoro-3-methyl-4-propan-2-ylcyclohexa-2,5-dien-1-one
CID 45096400
cyclohexa-2,5-diene-1,4-dione;trihydrobromide
CID 172830306
(4R,5R)-4,5-dihydroxycyclohepta-2,6-dien-1-one
CID 130834340
cyclohexa-2,5-dien-1-one;ethane
CID 90976592
cyclohexa-2,5-diene-1,4-dione;methoxymethane
CID 66691489

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-4-fluorocyclohexa-2,5-dien-1-one?
The IUPAC name of 4-tert-butyl-4-fluorocyclohexa-2,5-dien-1-one (CID 12969847) is 4-tert-butyl-4-fluorocyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-tert-butyl-4-fluorocyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-tert-butyl-4-fluorocyclohexa-2,5-dien-1-one is CC(C)(C)C1(F)C=CC(=O)C=C1.
What is the InChIKey of 4-tert-butyl-4-fluorocyclohexa-2,5-dien-1-one?
The InChIKey is YMRQPKUGJLCYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FO/c1-9(2,3)10(11)6-4-8(12)5-7-10/h4-7H,1-3H3.
What are the key properties of 4-tert-butyl-4-fluorocyclohexa-2,5-dien-1-one?
4-tert-butyl-4-fluorocyclohexa-2,5-dien-1-one has a molecular weight of 168.21 g/mol, XLogP of 2.44, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-4-fluorocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 12969847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).