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

C12H11F3O5 — CID 117471799

IUPAC2-hydroxy-2-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]acetic acid
SMILESO=C(O)C(O)c1ccc(C(F)(F)F)c2c1OCCCO2
InChIInChI=1S/C12H11F3O5/c13-12(14,15)7-3-2-6(8(16)11(17)18)9-10(7)20-5-1-4-19-9/h2-3,8,16H,1,4-5H2,(H,17,18)
InChIKeyRIGNTHCAYFVEEV-UHFFFAOYSA-N
MW292.21 g/mol
LogP1.98
Rot. Bonds2

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

2-hydroxy-2-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]acetic acid (PubChem CID 117471799) has the molecular formula C12H11F3O5 and a molecular weight of 292.21 g/mol. Its IUPAC name is 2-hydroxy-2-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]acetic acid.

Molecular Properties

Compound Name2-hydroxy-2-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]acetic acid
PubChem CID117471799
Molecular FormulaC12H11F3O5
Molecular Weight292.21 g/mol
Exact Mass292.06
IUPAC Name2-hydroxy-2-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]acetic acid
SMILESO=C(O)C(O)c1ccc(C(F)(F)F)c2c1OCCCO2
InChIInChI=1S/C12H11F3O5/c13-12(14,15)7-3-2-6(8(16)11(17)18)9-10(7)20-5-1-4-19-9/h2-3,8,16H,1,4-5H2,(H,17,18)
InChIKeyRIGNTHCAYFVEEV-UHFFFAOYSA-N
XLogP1.98
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.21
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-2-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]acetic acid
CID 117470297
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)-2-hydroxyacetic acid
CID 117400186
2-methyl-3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propanoic acid
CID 117489474
2-amino-3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propanoic acid
CID 117490547
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-2-hydroxyacetic acid
CID 117363550
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)-2-hydroxyacetic acid
CID 117466609
2-[2,3-dihydroxy-4-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 117383098
2-hydroxy-2-[2-methyl-3,4-bis(trifluoromethyl)phenyl]acetic acid
CID 134623020
3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]butan-1-amine
CID 117467255
2-(8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-hydroxyacetic acid
CID 117348416
3-amino-1-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propan-1-one
CID 117467121
2-[5-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 46313392

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]acetic acid?
The IUPAC name of 2-hydroxy-2-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]acetic acid (CID 117471799) is 2-hydroxy-2-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]acetic acid.
What is the SMILES notation for 2-hydroxy-2-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]acetic acid?
The canonical SMILES for 2-hydroxy-2-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]acetic acid is O=C(O)C(O)c1ccc(C(F)(F)F)c2c1OCCCO2.
What is the InChIKey of 2-hydroxy-2-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]acetic acid?
The InChIKey is RIGNTHCAYFVEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O5/c13-12(14,15)7-3-2-6(8(16)11(17)18)9-10(7)20-5-1-4-19-9/h2-3,8,16H,1,4-5H2,(H,17,18).
What are the key properties of 2-hydroxy-2-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]acetic acid?
2-hydroxy-2-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]acetic acid has a molecular weight of 292.21 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]acetic acid is sourced from PubChem (CID 117471799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).