2-methyl-3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propanoic acid

C14H15F3O4 — CID 117489474

IUPAC2-methyl-3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propanoic acid
SMILESCC(Cc1ccc(C(F)(F)F)c2c1OCCCO2)C(=O)O
InChIInChI=1S/C14H15F3O4/c1-8(13(18)19)7-9-3-4-10(14(15,16)17)12-11(9)20-5-2-6-21-12/h3-4,8H,2,5-7H2,1H3,(H,18,19)
InChIKeyOYARAHSDPYGCCA-UHFFFAOYSA-N
MW304.26 g/mol
LogP3.13
Rot. Bonds3

About 2-methyl-3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propanoic acid

2-methyl-3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propanoic acid (PubChem CID 117489474) has the molecular formula C14H15F3O4 and a molecular weight of 304.26 g/mol. Its IUPAC name is 2-methyl-3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propanoic acid
PubChem CID117489474
Molecular FormulaC14H15F3O4
Molecular Weight304.26 g/mol
Exact Mass304.09
IUPAC Name2-methyl-3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propanoic acid
SMILESCC(Cc1ccc(C(F)(F)F)c2c1OCCCO2)C(=O)O
InChIInChI=1S/C14H15F3O4/c1-8(13(18)19)7-9-3-4-10(14(15,16)17)12-11(9)20-5-2-6-21-12/h3-4,8H,2,5-7H2,1H3,(H,18,19)
InChIKeyOYARAHSDPYGCCA-UHFFFAOYSA-N
XLogP3.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propanoic acid?
The IUPAC name of 2-methyl-3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propanoic acid (CID 117489474) is 2-methyl-3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propanoic acid?
The canonical SMILES for 2-methyl-3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propanoic acid is CC(Cc1ccc(C(F)(F)F)c2c1OCCCO2)C(=O)O.
What is the InChIKey of 2-methyl-3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propanoic acid?
The InChIKey is OYARAHSDPYGCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O4/c1-8(13(18)19)7-9-3-4-10(14(15,16)17)12-11(9)20-5-2-6-21-12/h3-4,8H,2,5-7H2,1H3,(H,18,19).
What are the key properties of 2-methyl-3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propanoic acid?
2-methyl-3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propanoic acid has a molecular weight of 304.26 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propanoic acid is sourced from PubChem (CID 117489474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).