3-ethyl-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid

C14H15F3O2 — CID 64999935

IUPAC3-ethyl-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid
SMILESCCC1CC(C(=O)O)(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C14H15F3O2/c1-2-9-7-13(8-9,12(18)19)10-4-3-5-11(6-10)14(15,16)17/h3-6,9H,2,7-8H2,1H3,(H,18,19)
InChIKeyXWUFIHGYQVIHDJ-UHFFFAOYSA-N
MW272.27 g/mol
LogP3.85
Rot. Bonds3

About 3-ethyl-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid

3-ethyl-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid (PubChem CID 64999935) has the molecular formula C14H15F3O2 and a molecular weight of 272.27 g/mol. Its IUPAC name is 3-ethyl-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid
PubChem CID64999935
Molecular FormulaC14H15F3O2
Molecular Weight272.27 g/mol
Exact Mass272.10
IUPAC Name3-ethyl-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid
SMILESCCC1CC(C(=O)O)(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C14H15F3O2/c1-2-9-7-13(8-9,12(18)19)10-4-3-5-11(6-10)14(15,16)17/h3-6,9H,2,7-8H2,1H3,(H,18,19)
InChIKeyXWUFIHGYQVIHDJ-UHFFFAOYSA-N
XLogP3.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentanecarbonyl]amino]butanoic acid
CID 166239737
3-[[1-[3-(trifluoromethyl)phenyl]cyclopentanecarbonyl]amino]propanoic acid
CID 119177258
2-[3-(trifluoromethyl)phenyl]oxetane-2-carboxylic acid
CID 117258800
(2S)-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]hexanoic acid
CID 120614850
2-[3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 117194011
2-[3-(trifluoromethyl)phenyl]-1,3-dioxane-2-carboxylic acid
CID 70195563
2-[1-[3-(trifluoromethyl)phenyl]cyclobutyl]acetic acid
CID 66748836
cis-(1S,2R)-2-methyl-2-[3-(trifluoromethyl)phenyl]cyclopropan-1-amine
CID 94419814
1-[2-(methylamino)-2-oxoethyl]-2,2-bis[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 154151868
1-(4-ethylcyclohexyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 65393505
(1S,4R,5R)-4-[3-(trifluoromethyl)phenyl]-2-oxabicyclo[2.1.1]hexane-5-carboxylic acid
CID 178190201
2-amino-2-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]propanoic acid
CID 115050759

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-ethyl-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid (CID 64999935) is 3-ethyl-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-ethyl-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid is CCC1CC(C(=O)O)(c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 3-ethyl-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid?
The InChIKey is XWUFIHGYQVIHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O2/c1-2-9-7-13(8-9,12(18)19)10-4-3-5-11(6-10)14(15,16)17/h3-6,9H,2,7-8H2,1H3,(H,18,19).
What are the key properties of 3-ethyl-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid?
3-ethyl-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid has a molecular weight of 272.27 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 64999935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).