2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-dioxolane-4-carboxylic acid

C12H11F3O4 — CID 115094645

IUPAC2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-dioxolane-4-carboxylic acid
SMILESO=C(O)C1COC(Cc2cccc(C(F)(F)F)c2)O1
InChIInChI=1S/C12H11F3O4/c13-12(14,15)8-3-1-2-7(4-8)5-10-18-6-9(19-10)11(16)17/h1-4,9-10H,5-6H2,(H,16,17)
InChIKeyBGCLXTVBRWVFKY-UHFFFAOYSA-N
MW276.21 g/mol
LogP2.07
Rot. Bonds3

About 2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-dioxolane-4-carboxylic acid

2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-dioxolane-4-carboxylic acid (PubChem CID 115094645) has the molecular formula C12H11F3O4 and a molecular weight of 276.21 g/mol. Its IUPAC name is 2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-dioxolane-4-carboxylic acid
PubChem CID115094645
Molecular FormulaC12H11F3O4
Molecular Weight276.21 g/mol
Exact Mass276.06
IUPAC Name2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-dioxolane-4-carboxylic acid
SMILESO=C(O)C1COC(Cc2cccc(C(F)(F)F)c2)O1
InChIInChI=1S/C12H11F3O4/c13-12(14,15)8-3-1-2-7(4-8)5-10-18-6-9(19-10)11(16)17/h1-4,9-10H,5-6H2,(H,16,17)
InChIKeyBGCLXTVBRWVFKY-UHFFFAOYSA-N
XLogP2.07
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclohexyl-2-[3-(trifluoromethyl)phenyl]ethanone
CID 55095836
acetic acid;[3-(trifluoromethyl)phenyl]methanol
CID 71340400
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CID 62298692
(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 24904811
1-cyclopropyl-1-hydroxy-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 103455718
1-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 51968428
(2S)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 67172686
2-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]oxirane
CID 115474691
2-[oxiran-2-ylmethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetamide
CID 15118290
(2R,4R)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 86731621
tert-butyl 2,2-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]oxathiazolidine-3-carboxylate
CID 87254282
1-methoxycarbonyl-2-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 66731832

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of 2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-dioxolane-4-carboxylic acid (CID 115094645) is 2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for 2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for 2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-dioxolane-4-carboxylic acid is O=C(O)C1COC(Cc2cccc(C(F)(F)F)c2)O1.
What is the InChIKey of 2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-dioxolane-4-carboxylic acid?
The InChIKey is BGCLXTVBRWVFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O4/c13-12(14,15)8-3-1-2-7(4-8)5-10-18-6-9(19-10)11(16)17/h1-4,9-10H,5-6H2,(H,16,17).
What are the key properties of 2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-dioxolane-4-carboxylic acid?
2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-dioxolane-4-carboxylic acid has a molecular weight of 276.21 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 115094645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).