2,2-diethyl-3-[2-(trifluoromethyl)phenyl]cyclobutan-1-one

C15H17F3O — CID 81415107

IUPAC2,2-diethyl-3-[2-(trifluoromethyl)phenyl]cyclobutan-1-one
SMILESCCC1(CC)C(=O)CC1c1ccccc1C(F)(F)F
InChIInChI=1S/C15H17F3O/c1-3-14(4-2)12(9-13(14)19)10-7-5-6-8-11(10)15(16,17)18/h5-8,12H,3-4,9H2,1-2H3
InChIKeyYCQUONDJUWNSKD-UHFFFAOYSA-N
MW270.29 g/mol
LogP4.57
Rot. Bonds3

About 2,2-diethyl-3-[2-(trifluoromethyl)phenyl]cyclobutan-1-one

2,2-diethyl-3-[2-(trifluoromethyl)phenyl]cyclobutan-1-one (PubChem CID 81415107) has the molecular formula C15H17F3O and a molecular weight of 270.29 g/mol. Its IUPAC name is 2,2-diethyl-3-[2-(trifluoromethyl)phenyl]cyclobutan-1-one.

Molecular Properties

Compound Name2,2-diethyl-3-[2-(trifluoromethyl)phenyl]cyclobutan-1-one
PubChem CID81415107
Molecular FormulaC15H17F3O
Molecular Weight270.29 g/mol
Exact Mass270.12
IUPAC Name2,2-diethyl-3-[2-(trifluoromethyl)phenyl]cyclobutan-1-one
SMILESCCC1(CC)C(=O)CC1c1ccccc1C(F)(F)F
InChIInChI=1S/C15H17F3O/c1-3-14(4-2)12(9-13(14)19)10-7-5-6-8-11(10)15(16,17)18/h5-8,12H,3-4,9H2,1-2H3
InChIKeyYCQUONDJUWNSKD-UHFFFAOYSA-N
XLogP4.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

ethyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate
CID 3754011
ethyl (4S)-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate
CID 1488610
2,2-dimethyl-3-[2-(trifluoromethyl)phenyl]pyrrolidine
CID 55062903
3-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 105486245
cis-(1S,2S)-1-amino-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 95002534
(4S)-2-oxo-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 102171467
2-[2-(trifluoromethyl)phenyl]piperidin-4-one
CID 75982795
(5R)-2-propylsulfanyl-5-[2-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135557338
1-(2-methylcyclobutyl)-2-(trifluoromethyl)benzene
CID 118593677
5-ethyl-3-methyl-2-[2-(trifluoromethyl)phenyl]imidazolidin-4-one
CID 83259707
(3S,6R)-6-methyl-3-[2-(trifluoromethyl)phenyl]piperazin-2-one
CID 125456068
(4R)-5,5-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride
CID 171188230

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-3-[2-(trifluoromethyl)phenyl]cyclobutan-1-one?
The IUPAC name of 2,2-diethyl-3-[2-(trifluoromethyl)phenyl]cyclobutan-1-one (CID 81415107) is 2,2-diethyl-3-[2-(trifluoromethyl)phenyl]cyclobutan-1-one.
What is the SMILES notation for 2,2-diethyl-3-[2-(trifluoromethyl)phenyl]cyclobutan-1-one?
The canonical SMILES for 2,2-diethyl-3-[2-(trifluoromethyl)phenyl]cyclobutan-1-one is CCC1(CC)C(=O)CC1c1ccccc1C(F)(F)F.
What is the InChIKey of 2,2-diethyl-3-[2-(trifluoromethyl)phenyl]cyclobutan-1-one?
The InChIKey is YCQUONDJUWNSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O/c1-3-14(4-2)12(9-13(14)19)10-7-5-6-8-11(10)15(16,17)18/h5-8,12H,3-4,9H2,1-2H3.
What are the key properties of 2,2-diethyl-3-[2-(trifluoromethyl)phenyl]cyclobutan-1-one?
2,2-diethyl-3-[2-(trifluoromethyl)phenyl]cyclobutan-1-one has a molecular weight of 270.29 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-3-[2-(trifluoromethyl)phenyl]cyclobutan-1-one is sourced from PubChem (CID 81415107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).