2-[3-(trifluoromethyl)phenyl]-1,3-dioxane-2-carboxylic acid

C12H11F3O4 — CID 70195563

IUPAC2-[3-(trifluoromethyl)phenyl]-1,3-dioxane-2-carboxylic acid
SMILESO=C(O)C1(c2cccc(C(F)(F)F)c2)OCCCO1
InChIInChI=1S/C12H11F3O4/c13-12(14,15)9-4-1-3-8(7-9)11(10(16)17)18-5-2-6-19-11/h1,3-4,7H,2,5-6H2,(H,16,17)
InChIKeyWOCCGZUJJVADLW-UHFFFAOYSA-N
MW276.21 g/mol
LogP2.38
Rot. Bonds2

About 2-[3-(trifluoromethyl)phenyl]-1,3-dioxane-2-carboxylic acid

2-[3-(trifluoromethyl)phenyl]-1,3-dioxane-2-carboxylic acid (PubChem CID 70195563) has the molecular formula C12H11F3O4 and a molecular weight of 276.21 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)phenyl]-1,3-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)phenyl]-1,3-dioxane-2-carboxylic acid
PubChem CID70195563
Molecular FormulaC12H11F3O4
Molecular Weight276.21 g/mol
Exact Mass276.06
IUPAC Name2-[3-(trifluoromethyl)phenyl]-1,3-dioxane-2-carboxylic acid
SMILESO=C(O)C1(c2cccc(C(F)(F)F)c2)OCCCO1
InChIInChI=1S/C12H11F3O4/c13-12(14,15)9-4-1-3-8(7-9)11(10(16)17)18-5-2-6-19-11/h1,3-4,7H,2,5-6H2,(H,16,17)
InChIKeyWOCCGZUJJVADLW-UHFFFAOYSA-N
XLogP2.38
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(trifluoromethyl)phenyl]oxetane-2-carboxylic acid
CID 117258800
2-[1-[3-(trifluoromethyl)phenyl]cyclobutyl]acetic acid
CID 66748836
bis[3-phenyl-3-[3-(trifluoromethyl)phenyl]oxiran-2-yl]methanone
CID 57209775
3-ethyl-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid
CID 64999935
1-amino-N-[[1-[3-(trifluoromethyl)phenyl]cyclohexyl]methyl]cyclopropane-1-carboxamide
CID 119805107
(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
2-amino-2-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]propanoic acid
CID 115050759
1-phenyl-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 2526231
(2R)-4-[1-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]morpholine-2-carboxylic acid
CID 124703954
(2R)-2-(1,1,2,2,2-pentafluoroethyl)-2-[3-(trifluoromethyl)phenyl]pyrrolidine
CID 98042591
1-(1-tert-butylcyclohexyl)-3-(trifluoromethyl)benzene
CID 59590181

Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)phenyl]-1,3-dioxane-2-carboxylic acid?
The IUPAC name of 2-[3-(trifluoromethyl)phenyl]-1,3-dioxane-2-carboxylic acid (CID 70195563) is 2-[3-(trifluoromethyl)phenyl]-1,3-dioxane-2-carboxylic acid.
What is the SMILES notation for 2-[3-(trifluoromethyl)phenyl]-1,3-dioxane-2-carboxylic acid?
The canonical SMILES for 2-[3-(trifluoromethyl)phenyl]-1,3-dioxane-2-carboxylic acid is O=C(O)C1(c2cccc(C(F)(F)F)c2)OCCCO1.
What is the InChIKey of 2-[3-(trifluoromethyl)phenyl]-1,3-dioxane-2-carboxylic acid?
The InChIKey is WOCCGZUJJVADLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O4/c13-12(14,15)9-4-1-3-8(7-9)11(10(16)17)18-5-2-6-19-11/h1,3-4,7H,2,5-6H2,(H,16,17).
What are the key properties of 2-[3-(trifluoromethyl)phenyl]-1,3-dioxane-2-carboxylic acid?
2-[3-(trifluoromethyl)phenyl]-1,3-dioxane-2-carboxylic acid has a molecular weight of 276.21 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)phenyl]-1,3-dioxane-2-carboxylic acid is sourced from PubChem (CID 70195563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).