2-ethyl-3-[4-(trifluoromethyl)phenyl]cyclobutan-1-one

C13H13F3O — CID 81416633

IUPAC2-ethyl-3-[4-(trifluoromethyl)phenyl]cyclobutan-1-one
SMILESCCC1C(=O)CC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H13F3O/c1-2-10-11(7-12(10)17)8-3-5-9(6-4-8)13(14,15)16/h3-6,10-11H,2,7H2,1H3
InChIKeyKXCMQPFPOMZEES-UHFFFAOYSA-N
MW242.24 g/mol
LogP3.79
Rot. Bonds2

About 2-ethyl-3-[4-(trifluoromethyl)phenyl]cyclobutan-1-one

2-ethyl-3-[4-(trifluoromethyl)phenyl]cyclobutan-1-one (PubChem CID 81416633) has the molecular formula C13H13F3O and a molecular weight of 242.24 g/mol. Its IUPAC name is 2-ethyl-3-[4-(trifluoromethyl)phenyl]cyclobutan-1-one.

Molecular Properties

Compound Name2-ethyl-3-[4-(trifluoromethyl)phenyl]cyclobutan-1-one
PubChem CID81416633
Molecular FormulaC13H13F3O
Molecular Weight242.24 g/mol
Exact Mass242.09
IUPAC Name2-ethyl-3-[4-(trifluoromethyl)phenyl]cyclobutan-1-one
SMILESCCC1C(=O)CC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H13F3O/c1-2-10-11(7-12(10)17)8-3-5-9(6-4-8)13(14,15)16/h3-6,10-11H,2,7H2,1H3
InChIKeyKXCMQPFPOMZEES-UHFFFAOYSA-N
XLogP3.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-ethyl-3-[3-(trifluoromethyl)phenyl]cyclobutan-1-one
CID 81416408
3-[4-(2,2-difluoroethylsulfonyl)phenyl]-2-ethylcyclobutan-1-one
CID 81415446
1-[(1R,2R)-2-methylcyclopropyl]-4-(trifluoromethyl)benzene
CID 11063442
(4R)-2,2-diethyl-4-[4-(trifluoromethyl)phenyl]cyclopentane-1,3-dione
CID 132536375
2-ethyl-2-methyl-3-[4-(trifluoromethyl)phenoxy]cyclobutan-1-one
CID 66368266
1-[2-[4-(trifluoromethyl)phenyl]cyclopentyl]propan-1-one
CID 150328883
1-[2-(bromomethyl)cyclopropyl]-4-(trifluoromethyl)benzene
CID 81358226
1-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]ethanone
CID 93025354
cis-(1R,2S)-1-ethyl-2-[4-(trifluoromethyl)phenyl]cyclopropan-1-amine
CID 90212559
4-(4-cyclopropylphenyl)-3-ethylpiperidine-2,6-dione
CID 79977934
1-[2-(4-methylsulfonylphenyl)cyclopropyl]-4-(trifluoromethyl)benzene
CID 91052710
[(1R,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanol
CID 95004062

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-[4-(trifluoromethyl)phenyl]cyclobutan-1-one?
The IUPAC name of 2-ethyl-3-[4-(trifluoromethyl)phenyl]cyclobutan-1-one (CID 81416633) is 2-ethyl-3-[4-(trifluoromethyl)phenyl]cyclobutan-1-one.
What is the SMILES notation for 2-ethyl-3-[4-(trifluoromethyl)phenyl]cyclobutan-1-one?
The canonical SMILES for 2-ethyl-3-[4-(trifluoromethyl)phenyl]cyclobutan-1-one is CCC1C(=O)CC1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-ethyl-3-[4-(trifluoromethyl)phenyl]cyclobutan-1-one?
The InChIKey is KXCMQPFPOMZEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O/c1-2-10-11(7-12(10)17)8-3-5-9(6-4-8)13(14,15)16/h3-6,10-11H,2,7H2,1H3.
What are the key properties of 2-ethyl-3-[4-(trifluoromethyl)phenyl]cyclobutan-1-one?
2-ethyl-3-[4-(trifluoromethyl)phenyl]cyclobutan-1-one has a molecular weight of 242.24 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-[4-(trifluoromethyl)phenyl]cyclobutan-1-one is sourced from PubChem (CID 81416633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).