2-(1,1-difluoroethyl)-3,5,5-trimethylcyclohex-2-ene-1,4-dione

C11H14F2O2 — CID 118646502

IUPAC2-(1,1-difluoroethyl)-3,5,5-trimethylcyclohex-2-ene-1,4-dione
SMILESCC1=C(C(C)(F)F)C(=O)CC(C)(C)C1=O
InChIInChI=1S/C11H14F2O2/c1-6-8(11(4,12)13)7(14)5-10(2,3)9(6)15/h5H2,1-4H3
InChIKeyHDHUTRYPBCOFHE-UHFFFAOYSA-N
MW216.23 g/mol
LogP2.53
Rot. Bonds1

About 2-(1,1-difluoroethyl)-3,5,5-trimethylcyclohex-2-ene-1,4-dione

2-(1,1-difluoroethyl)-3,5,5-trimethylcyclohex-2-ene-1,4-dione (PubChem CID 118646502) has the molecular formula C11H14F2O2 and a molecular weight of 216.23 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-3,5,5-trimethylcyclohex-2-ene-1,4-dione.

Molecular Properties

Compound Name2-(1,1-difluoroethyl)-3,5,5-trimethylcyclohex-2-ene-1,4-dione
PubChem CID118646502
Molecular FormulaC11H14F2O2
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name2-(1,1-difluoroethyl)-3,5,5-trimethylcyclohex-2-ene-1,4-dione
SMILESCC1=C(C(C)(F)F)C(=O)CC(C)(C)C1=O
InChIInChI=1S/C11H14F2O2/c1-6-8(11(4,12)13)7(14)5-10(2,3)9(6)15/h5H2,1-4H3
InChIKeyHDHUTRYPBCOFHE-UHFFFAOYSA-N
XLogP2.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-hydroxy-3,5,5-trimethylcyclohex-2-ene-1,4-dione;methane
CID 143210953
3-hydroxy-2,6,6-trimethyl-4-methylidenecyclohex-2-en-1-one
CID 18320262
(5R)-5-hydroxy-2,3,5-trimethylcyclohex-2-ene-1,4-dione
CID 170009983
3-ethoxy-2,4,4-trimethylcyclopent-2-en-1-one
CID 59913073
4,7-difluoro-2,2-dimethyl-3H-inden-1-one
CID 55265518
5-methoxy-2,2-dimethyl-7-(trifluoromethyl)-3H-inden-1-one
CID 71171973
3,3,4,5,6,7-hexamethyl-2H-inden-1-one
CID 22946125
2,3-ditert-butyl-5,5,7,7-tetramethyl-6H-cyclopenta[d]pyridazine-1,4-dione
CID 166765827
ethane;4-ethenyl-3,5,5-trimethylcyclohex-3-ene-1,2-dione
CID 142856390
5,5-dimethyl-1,6-dihydroindole-4,7-dione
CID 70182304
3,4-dimethyl-5-(2,3,3-trimethyl-5-oxocyclopenten-1-yl)-1H-pyrrole-2-carbaldehyde
CID 11644443
4,6-dimethyl-2-oxabicyclo[2.2.2]oct-1(6)-ene-5,7-dione
CID 140502793

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoroethyl)-3,5,5-trimethylcyclohex-2-ene-1,4-dione?
The IUPAC name of 2-(1,1-difluoroethyl)-3,5,5-trimethylcyclohex-2-ene-1,4-dione (CID 118646502) is 2-(1,1-difluoroethyl)-3,5,5-trimethylcyclohex-2-ene-1,4-dione.
What is the SMILES notation for 2-(1,1-difluoroethyl)-3,5,5-trimethylcyclohex-2-ene-1,4-dione?
The canonical SMILES for 2-(1,1-difluoroethyl)-3,5,5-trimethylcyclohex-2-ene-1,4-dione is CC1=C(C(C)(F)F)C(=O)CC(C)(C)C1=O.
What is the InChIKey of 2-(1,1-difluoroethyl)-3,5,5-trimethylcyclohex-2-ene-1,4-dione?
The InChIKey is HDHUTRYPBCOFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2O2/c1-6-8(11(4,12)13)7(14)5-10(2,3)9(6)15/h5H2,1-4H3.
What are the key properties of 2-(1,1-difluoroethyl)-3,5,5-trimethylcyclohex-2-ene-1,4-dione?
2-(1,1-difluoroethyl)-3,5,5-trimethylcyclohex-2-ene-1,4-dione has a molecular weight of 216.23 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoroethyl)-3,5,5-trimethylcyclohex-2-ene-1,4-dione is sourced from PubChem (CID 118646502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).