O-[2-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]ethyl]hydroxylamine

C12H14F3NO3 — CID 117443843

IUPACO-[2-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]ethyl]hydroxylamine
SMILESNOCCc1ccc(C(F)(F)F)c2c1OCCCO2
InChIInChI=1S/C12H14F3NO3/c13-12(14,15)9-3-2-8(4-7-19-16)10-11(9)18-6-1-5-17-10/h2-3H,1,4-7,16H2
InChIKeyRWGXBMXVDXCVTH-UHFFFAOYSA-N
MW277.24 g/mol
LogP2.30
Rot. Bonds3

About O-[2-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]ethyl]hydroxylamine

O-[2-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]ethyl]hydroxylamine (PubChem CID 117443843) has the molecular formula C12H14F3NO3 and a molecular weight of 277.24 g/mol. Its IUPAC name is O-[2-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]ethyl]hydroxylamine.

Molecular Properties

Compound NameO-[2-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]ethyl]hydroxylamine
PubChem CID117443843
Molecular FormulaC12H14F3NO3
Molecular Weight277.24 g/mol
Exact Mass277.09
IUPAC NameO-[2-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]ethyl]hydroxylamine
SMILESNOCCc1ccc(C(F)(F)F)c2c1OCCCO2
InChIInChI=1S/C12H14F3NO3/c13-12(14,15)9-3-2-8(4-7-19-16)10-11(9)18-6-1-5-17-10/h2-3H,1,4-7,16H2
InChIKeyRWGXBMXVDXCVTH-UHFFFAOYSA-N
XLogP2.30
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-[2-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]ethyl]hydroxylamine?
The IUPAC name of O-[2-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]ethyl]hydroxylamine (CID 117443843) is O-[2-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]ethyl]hydroxylamine.
What is the SMILES notation for O-[2-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]ethyl]hydroxylamine?
The canonical SMILES for O-[2-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]ethyl]hydroxylamine is NOCCc1ccc(C(F)(F)F)c2c1OCCCO2.
What is the InChIKey of O-[2-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]ethyl]hydroxylamine?
The InChIKey is RWGXBMXVDXCVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO3/c13-12(14,15)9-3-2-8(4-7-19-16)10-11(9)18-6-1-5-17-10/h2-3H,1,4-7,16H2.
What are the key properties of O-[2-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]ethyl]hydroxylamine?
O-[2-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]ethyl]hydroxylamine has a molecular weight of 277.24 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]ethyl]hydroxylamine is sourced from PubChem (CID 117443843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).