4-tert-butyl-6,6-difluorocyclohexa-2,4-dien-1-one

C10H12F2O — CID 15208224

IUPAC4-tert-butyl-6,6-difluorocyclohexa-2,4-dien-1-one
SMILESCC(C)(C)C1=CC(F)(F)C(=O)C=C1
InChIInChI=1S/C10H12F2O/c1-9(2,3)7-4-5-8(13)10(11,12)6-7/h4-6H,1-3H3
InChIKeyQEKBTPXLDICFPO-UHFFFAOYSA-N
MW186.20 g/mol
LogP2.73
Rot. Bonds

About 4-tert-butyl-6,6-difluorocyclohexa-2,4-dien-1-one

4-tert-butyl-6,6-difluorocyclohexa-2,4-dien-1-one (PubChem CID 15208224) has the molecular formula C10H12F2O and a molecular weight of 186.20 g/mol. Its IUPAC name is 4-tert-butyl-6,6-difluorocyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name4-tert-butyl-6,6-difluorocyclohexa-2,4-dien-1-one
PubChem CID15208224
Molecular FormulaC10H12F2O
Molecular Weight186.20 g/mol
Exact Mass186.09
IUPAC Name4-tert-butyl-6,6-difluorocyclohexa-2,4-dien-1-one
SMILESCC(C)(C)C1=CC(F)(F)C(=O)C=C1
InChIInChI=1S/C10H12F2O/c1-9(2,3)7-4-5-8(13)10(11,12)6-7/h4-6H,1-3H3
InChIKeyQEKBTPXLDICFPO-UHFFFAOYSA-N
XLogP2.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.20
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-tert-butyl-6,6-difluorocyclohexa-2,4-dien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6,6-difluorocyclohexa-2,4-dien-1-one?
The IUPAC name of 4-tert-butyl-6,6-difluorocyclohexa-2,4-dien-1-one (CID 15208224) is 4-tert-butyl-6,6-difluorocyclohexa-2,4-dien-1-one.
What is the SMILES notation for 4-tert-butyl-6,6-difluorocyclohexa-2,4-dien-1-one?
The canonical SMILES for 4-tert-butyl-6,6-difluorocyclohexa-2,4-dien-1-one is CC(C)(C)C1=CC(F)(F)C(=O)C=C1.
What is the InChIKey of 4-tert-butyl-6,6-difluorocyclohexa-2,4-dien-1-one?
The InChIKey is QEKBTPXLDICFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2O/c1-9(2,3)7-4-5-8(13)10(11,12)6-7/h4-6H,1-3H3.
What are the key properties of 4-tert-butyl-6,6-difluorocyclohexa-2,4-dien-1-one?
4-tert-butyl-6,6-difluorocyclohexa-2,4-dien-1-one has a molecular weight of 186.20 g/mol, XLogP of 2.73, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6,6-difluorocyclohexa-2,4-dien-1-one is sourced from PubChem (CID 15208224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).