3,5,5-trimethyl-2-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one

C16H17F3O — CID 164668996

IUPAC3,5,5-trimethyl-2-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one
SMILESCC1=C(c2ccc(C(F)(F)F)cc2)C(=O)CC(C)(C)C1
InChIInChI=1S/C16H17F3O/c1-10-8-15(2,3)9-13(20)14(10)11-4-6-12(7-5-11)16(17,18)19/h4-7H,8-9H2,1-3H3
InChIKeyPFFIZYZSVADDOE-UHFFFAOYSA-N
MW282.31 g/mol
LogP4.87
Rot. Bonds1

About 3,5,5-trimethyl-2-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one

3,5,5-trimethyl-2-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one (PubChem CID 164668996) has the molecular formula C16H17F3O and a molecular weight of 282.31 g/mol. Its IUPAC name is 3,5,5-trimethyl-2-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3,5,5-trimethyl-2-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one
PubChem CID164668996
Molecular FormulaC16H17F3O
Molecular Weight282.31 g/mol
Exact Mass282.12
IUPAC Name3,5,5-trimethyl-2-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one
SMILESCC1=C(c2ccc(C(F)(F)F)cc2)C(=O)CC(C)(C)C1
InChIInChI=1S/C16H17F3O/c1-10-8-15(2,3)9-13(20)14(10)11-4-6-12(7-5-11)16(17,18)19/h4-7H,8-9H2,1-3H3
InChIKeyPFFIZYZSVADDOE-UHFFFAOYSA-N
XLogP4.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethyl-2-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one?
The IUPAC name of 3,5,5-trimethyl-2-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one (CID 164668996) is 3,5,5-trimethyl-2-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3,5,5-trimethyl-2-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one?
The canonical SMILES for 3,5,5-trimethyl-2-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one is CC1=C(c2ccc(C(F)(F)F)cc2)C(=O)CC(C)(C)C1.
What is the InChIKey of 3,5,5-trimethyl-2-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one?
The InChIKey is PFFIZYZSVADDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3O/c1-10-8-15(2,3)9-13(20)14(10)11-4-6-12(7-5-11)16(17,18)19/h4-7H,8-9H2,1-3H3.
What are the key properties of 3,5,5-trimethyl-2-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one?
3,5,5-trimethyl-2-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one has a molecular weight of 282.31 g/mol, XLogP of 4.87, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethyl-2-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one is sourced from PubChem (CID 164668996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).