5-hydroxy-2,6-dimethyl-5-(trifluoromethyl)cyclohex-2-en-1-one

C9H11F3O2 — CID 11413109

IUPAC5-hydroxy-2,6-dimethyl-5-(trifluoromethyl)cyclohex-2-en-1-one
SMILESCC1=CCC(O)(C(F)(F)F)C(C)C1=O
InChIInChI=1S/C9H11F3O2/c1-5-3-4-8(14,9(10,11)12)6(2)7(5)13/h3,6,14H,4H2,1-2H3
InChIKeyKPDRYXVLCZPBBK-UHFFFAOYSA-N
MW208.18 g/mol
LogP1.84
Rot. Bonds

About 5-hydroxy-2,6-dimethyl-5-(trifluoromethyl)cyclohex-2-en-1-one

5-hydroxy-2,6-dimethyl-5-(trifluoromethyl)cyclohex-2-en-1-one (PubChem CID 11413109) has the molecular formula C9H11F3O2 and a molecular weight of 208.18 g/mol. Its IUPAC name is 5-hydroxy-2,6-dimethyl-5-(trifluoromethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name5-hydroxy-2,6-dimethyl-5-(trifluoromethyl)cyclohex-2-en-1-one
PubChem CID11413109
Molecular FormulaC9H11F3O2
Molecular Weight208.18 g/mol
Exact Mass208.07
IUPAC Name5-hydroxy-2,6-dimethyl-5-(trifluoromethyl)cyclohex-2-en-1-one
SMILESCC1=CCC(O)(C(F)(F)F)C(C)C1=O
InChIInChI=1S/C9H11F3O2/c1-5-3-4-8(14,9(10,11)12)6(2)7(5)13/h3,6,14H,4H2,1-2H3
InChIKeyKPDRYXVLCZPBBK-UHFFFAOYSA-N
XLogP1.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2,6-dimethyl-5-(trifluoromethyl)cyclohex-2-en-1-one?
The IUPAC name of 5-hydroxy-2,6-dimethyl-5-(trifluoromethyl)cyclohex-2-en-1-one (CID 11413109) is 5-hydroxy-2,6-dimethyl-5-(trifluoromethyl)cyclohex-2-en-1-one.
What is the SMILES notation for 5-hydroxy-2,6-dimethyl-5-(trifluoromethyl)cyclohex-2-en-1-one?
The canonical SMILES for 5-hydroxy-2,6-dimethyl-5-(trifluoromethyl)cyclohex-2-en-1-one is CC1=CCC(O)(C(F)(F)F)C(C)C1=O.
What is the InChIKey of 5-hydroxy-2,6-dimethyl-5-(trifluoromethyl)cyclohex-2-en-1-one?
The InChIKey is KPDRYXVLCZPBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O2/c1-5-3-4-8(14,9(10,11)12)6(2)7(5)13/h3,6,14H,4H2,1-2H3.
What are the key properties of 5-hydroxy-2,6-dimethyl-5-(trifluoromethyl)cyclohex-2-en-1-one?
5-hydroxy-2,6-dimethyl-5-(trifluoromethyl)cyclohex-2-en-1-one has a molecular weight of 208.18 g/mol, XLogP of 1.84, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2,6-dimethyl-5-(trifluoromethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 11413109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).