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

C12H12F3NO4 — CID 117470297

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-amino-2-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]acetic acid
SMILESNC(C(=O)O)c1ccc(C(F)(F)F)c2c1OCCCO2
InChIInChI=1S/C12H12F3NO4/c13-12(14,15)7-3-2-6(8(16)11(17)18)9-10(7)20-5-1-4-19-9/h2-3,8H,1,4-5,16H2,(H,17,18)
InChIKeyQYYPJPQHLDQPCW-UHFFFAOYSA-N
MW291.22 g/mol
LogP1.95
Rot. Bonds2

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

2-amino-2-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]acetic acid (PubChem CID 117470297) has the molecular formula C12H12F3NO4 and a molecular weight of 291.22 g/mol. Its IUPAC name is 2-amino-2-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]acetic acid.

Molecular Properties

Compound Name2-amino-2-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]acetic acid
PubChem CID117470297
Molecular FormulaC12H12F3NO4
Molecular Weight291.22 g/mol
Exact Mass291.07
IUPAC Name2-amino-2-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]acetic acid
SMILESNC(C(=O)O)c1ccc(C(F)(F)F)c2c1OCCCO2
InChIInChI=1S/C12H12F3NO4/c13-12(14,15)7-3-2-6(8(16)11(17)18)9-10(7)20-5-1-4-19-9/h2-3,8H,1,4-5,16H2,(H,17,18)
InChIKeyQYYPJPQHLDQPCW-UHFFFAOYSA-N
XLogP1.95
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.22
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]acetic acid?
The IUPAC name of 2-amino-2-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]acetic acid (CID 117470297) is 2-amino-2-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]acetic acid.
What is the SMILES notation for 2-amino-2-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]acetic acid?
The canonical SMILES for 2-amino-2-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]acetic acid is NC(C(=O)O)c1ccc(C(F)(F)F)c2c1OCCCO2.
What is the InChIKey of 2-amino-2-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]acetic acid?
The InChIKey is QYYPJPQHLDQPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4/c13-12(14,15)7-3-2-6(8(16)11(17)18)9-10(7)20-5-1-4-19-9/h2-3,8H,1,4-5,16H2,(H,17,18).
What are the key properties of 2-amino-2-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]acetic acid?
2-amino-2-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]acetic acid has a molecular weight of 291.22 g/mol, XLogP of 1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]acetic acid is sourced from PubChem (CID 117470297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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