2-[3-(trifluoromethyl)phenyl]oxetane-2-carboxylic acid

C11H9F3O3 — CID 117258800

IUPAC2-[3-(trifluoromethyl)phenyl]oxetane-2-carboxylic acid
SMILESO=C(O)C1(c2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C11H9F3O3/c12-11(13,14)8-3-1-2-7(6-8)10(9(15)16)4-5-17-10/h1-3,6H,4-5H2,(H,15,16)
InChIKeyVGLRRWYHMGYBCA-UHFFFAOYSA-N
MW246.18 g/mol
LogP2.41
Rot. Bonds2

About 2-[3-(trifluoromethyl)phenyl]oxetane-2-carboxylic acid

2-[3-(trifluoromethyl)phenyl]oxetane-2-carboxylic acid (PubChem CID 117258800) has the molecular formula C11H9F3O3 and a molecular weight of 246.18 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)phenyl]oxetane-2-carboxylic acid.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)phenyl]oxetane-2-carboxylic acid
PubChem CID117258800
Molecular FormulaC11H9F3O3
Molecular Weight246.18 g/mol
Exact Mass246.05
IUPAC Name2-[3-(trifluoromethyl)phenyl]oxetane-2-carboxylic acid
SMILESO=C(O)C1(c2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C11H9F3O3/c12-11(13,14)8-3-1-2-7(6-8)10(9(15)16)4-5-17-10/h1-3,6H,4-5H2,(H,15,16)
InChIKeyVGLRRWYHMGYBCA-UHFFFAOYSA-N
XLogP2.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.18
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(trifluoromethyl)phenyl]-1,3-dioxane-2-carboxylic acid
CID 70195563
bis[3-phenyl-3-[3-(trifluoromethyl)phenyl]oxiran-2-yl]methanone
CID 57209775
2-[1-[3-(trifluoromethyl)phenyl]cyclobutyl]acetic acid
CID 66748836
2-amino-2-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]propanoic acid
CID 115050759
1-phenyl-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 2526231
2-[3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 117194011
2-[2-[3-(trifluoromethyl)phenyl]piperidin-2-yl]acetic acid
CID 115059093
3-ethyl-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid
CID 64999935
N-(oxan-4-yl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide
CID 71886913
(1S,4R,5R)-4-[3-(trifluoromethyl)phenyl]-2-oxabicyclo[2.1.1]hexane-5-carboxylic acid
CID 178190201
N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
CID 99811328
(2R)-4-[1-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]morpholine-2-carboxylic acid
CID 124703954

Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)phenyl]oxetane-2-carboxylic acid?
The IUPAC name of 2-[3-(trifluoromethyl)phenyl]oxetane-2-carboxylic acid (CID 117258800) is 2-[3-(trifluoromethyl)phenyl]oxetane-2-carboxylic acid.
What is the SMILES notation for 2-[3-(trifluoromethyl)phenyl]oxetane-2-carboxylic acid?
The canonical SMILES for 2-[3-(trifluoromethyl)phenyl]oxetane-2-carboxylic acid is O=C(O)C1(c2cccc(C(F)(F)F)c2)CCO1.
What is the InChIKey of 2-[3-(trifluoromethyl)phenyl]oxetane-2-carboxylic acid?
The InChIKey is VGLRRWYHMGYBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O3/c12-11(13,14)8-3-1-2-7(6-8)10(9(15)16)4-5-17-10/h1-3,6H,4-5H2,(H,15,16).
What are the key properties of 2-[3-(trifluoromethyl)phenyl]oxetane-2-carboxylic acid?
2-[3-(trifluoromethyl)phenyl]oxetane-2-carboxylic acid has a molecular weight of 246.18 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)phenyl]oxetane-2-carboxylic acid is sourced from PubChem (CID 117258800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).