2-oxo-3-[2-[4-(trifluoromethyl)phenyl]cyclobutyl]propanoic acid

C14H13F3O3 — CID 66867722

IUPAC2-oxo-3-[2-[4-(trifluoromethyl)phenyl]cyclobutyl]propanoic acid
SMILESO=C(O)C(=O)CC1CCC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H13F3O3/c15-14(16,17)10-4-1-8(2-5-10)11-6-3-9(11)7-12(18)13(19)20/h1-2,4-5,9,11H,3,6-7H2,(H,19,20)
InChIKeyFLCBDIKZIAKMPW-UHFFFAOYSA-N
MW286.25 g/mol
LogP3.24
Rot. Bonds4

About 2-oxo-3-[2-[4-(trifluoromethyl)phenyl]cyclobutyl]propanoic acid

2-oxo-3-[2-[4-(trifluoromethyl)phenyl]cyclobutyl]propanoic acid (PubChem CID 66867722) has the molecular formula C14H13F3O3 and a molecular weight of 286.25 g/mol. Its IUPAC name is 2-oxo-3-[2-[4-(trifluoromethyl)phenyl]cyclobutyl]propanoic acid.

Molecular Properties

Compound Name2-oxo-3-[2-[4-(trifluoromethyl)phenyl]cyclobutyl]propanoic acid
PubChem CID66867722
Molecular FormulaC14H13F3O3
Molecular Weight286.25 g/mol
Exact Mass286.08
IUPAC Name2-oxo-3-[2-[4-(trifluoromethyl)phenyl]cyclobutyl]propanoic acid
SMILESO=C(O)C(=O)CC1CCC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H13F3O3/c15-14(16,17)10-4-1-8(2-5-10)11-6-3-9(11)7-12(18)13(19)20/h1-2,4-5,9,11H,3,6-7H2,(H,19,20)
InChIKeyFLCBDIKZIAKMPW-UHFFFAOYSA-N
XLogP3.24
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-(trifluoromethyl)phenyl]cyclopentane-1-carboxylic acid
CID 81007862
[(1R,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanol
CID 95004062
2-methyl-3-[4-(trifluoromethyl)phenyl]cyclopentan-1-ol
CID 64908369
1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 134162476
1-[2-(bromomethyl)cyclopropyl]-4-(trifluoromethyl)benzene
CID 81358226
1-[2-[4-(trifluoromethyl)phenyl]cyclopentyl]propan-1-one
CID 150328883
1-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]ethanone
CID 93025354
methoxymethylazanide;2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 159697418
N-[[2-[4-(trifluoromethyl)phenyl]cycloheptyl]methyl]ethanamine
CID 81028151
2-[4-(trifluoromethyl)phenyl]cyclobutane-1,1-dicarboxylic acid
CID 175364146
1-[(1R,2R)-2-methylcyclopropyl]-4-(trifluoromethyl)benzene
CID 11063442
2-[2-(4-fluorophenyl)cyclohexyl]acetic acid
CID 82243391

Frequently Asked Questions

What is the IUPAC name of 2-oxo-3-[2-[4-(trifluoromethyl)phenyl]cyclobutyl]propanoic acid?
The IUPAC name of 2-oxo-3-[2-[4-(trifluoromethyl)phenyl]cyclobutyl]propanoic acid (CID 66867722) is 2-oxo-3-[2-[4-(trifluoromethyl)phenyl]cyclobutyl]propanoic acid.
What is the SMILES notation for 2-oxo-3-[2-[4-(trifluoromethyl)phenyl]cyclobutyl]propanoic acid?
The canonical SMILES for 2-oxo-3-[2-[4-(trifluoromethyl)phenyl]cyclobutyl]propanoic acid is O=C(O)C(=O)CC1CCC1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-oxo-3-[2-[4-(trifluoromethyl)phenyl]cyclobutyl]propanoic acid?
The InChIKey is FLCBDIKZIAKMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3O3/c15-14(16,17)10-4-1-8(2-5-10)11-6-3-9(11)7-12(18)13(19)20/h1-2,4-5,9,11H,3,6-7H2,(H,19,20).
What are the key properties of 2-oxo-3-[2-[4-(trifluoromethyl)phenyl]cyclobutyl]propanoic acid?
2-oxo-3-[2-[4-(trifluoromethyl)phenyl]cyclobutyl]propanoic acid has a molecular weight of 286.25 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3-[2-[4-(trifluoromethyl)phenyl]cyclobutyl]propanoic acid is sourced from PubChem (CID 66867722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).