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

C16H17F3O — CID 65177291

IUPAC5,5-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C16H17F3O/c1-15(2)9-12(8-14(20)10-15)7-11-3-5-13(6-4-11)16(17,18)19/h3-6,8H,7,9-10H2,1-2H3
InChIKeyOMHACEIBJOWFCE-UHFFFAOYSA-N
MW282.31 g/mol
LogP4.56
Rot. Bonds2

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

5,5-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]cyclohex-2-en-1-one (PubChem CID 65177291) has the molecular formula C16H17F3O and a molecular weight of 282.31 g/mol. Its IUPAC name is 5,5-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name5,5-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]cyclohex-2-en-1-one
PubChem CID65177291
Molecular FormulaC16H17F3O
Molecular Weight282.31 g/mol
Exact Mass282.12
IUPAC Name5,5-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C16H17F3O/c1-15(2)9-12(8-14(20)10-15)7-11-3-5-13(6-4-11)16(17,18)19/h3-6,8H,7,9-10H2,1-2H3
InChIKeyOMHACEIBJOWFCE-UHFFFAOYSA-N
XLogP4.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]cyclohex-2-en-1-one?
The IUPAC name of 5,5-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]cyclohex-2-en-1-one (CID 65177291) is 5,5-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]cyclohex-2-en-1-one.
What is the SMILES notation for 5,5-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]cyclohex-2-en-1-one?
The canonical SMILES for 5,5-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]cyclohex-2-en-1-one is CC1(C)CC(=O)C=C(Cc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 5,5-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]cyclohex-2-en-1-one?
The InChIKey is OMHACEIBJOWFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3O/c1-15(2)9-12(8-14(20)10-15)7-11-3-5-13(6-4-11)16(17,18)19/h3-6,8H,7,9-10H2,1-2H3.
What are the key properties of 5,5-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]cyclohex-2-en-1-one?
5,5-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]cyclohex-2-en-1-one has a molecular weight of 282.31 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]cyclohex-2-en-1-one is sourced from PubChem (CID 65177291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).