O-[2-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethyl]hydroxylamine

C13H18FNO3 — CID 117391048

IUPACO-[2-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethyl]hydroxylamine
SMILESCC(F)c1cc2c(cc1CCON)OCCCO2
InChIInChI=1S/C13H18FNO3/c1-9(14)11-8-13-12(16-4-2-5-17-13)7-10(11)3-6-18-15/h7-9H,2-6,15H2,1H3
InChIKeyJLFFFCMKJOFPNC-UHFFFAOYSA-N
MW255.29 g/mol
LogP2.31
Rot. Bonds4

About O-[2-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethyl]hydroxylamine

O-[2-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethyl]hydroxylamine (PubChem CID 117391048) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is O-[2-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethyl]hydroxylamine.

Molecular Properties

Compound NameO-[2-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethyl]hydroxylamine
PubChem CID117391048
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC NameO-[2-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethyl]hydroxylamine
SMILESCC(F)c1cc2c(cc1CCON)OCCCO2
InChIInChI=1S/C13H18FNO3/c1-9(14)11-8-13-12(16-4-2-5-17-13)7-10(11)3-6-18-15/h7-9H,2-6,15H2,1H3
InChIKeyJLFFFCMKJOFPNC-UHFFFAOYSA-N
XLogP2.31
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 52.31
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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Related Compounds

4-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]butan-1-amine
CID 117421949
3-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]propanal
CID 117383690
O-[2-[6-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]ethyl]hydroxylamine
CID 117391049
O-[2-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]ethyl]hydroxylamine
CID 117411889
1-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-N-methoxymethanamine
CID 117354818
O-[2-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]ethyl]hydroxylamine
CID 117326465
O-[2-(6-bromo-1,3-benzodioxol-5-yl)ethyl]hydroxylamine
CID 117403795
[1-[8-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]cyclobutyl]methanamine
CID 117448115
O-[2-[7-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]ethyl]hydroxylamine
CID 117364283
O-[(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]hydroxylamine
CID 117319909
O-[2-(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]hydroxylamine
CID 117319860
O-[2-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]ethyl]hydroxylamine
CID 117326466

Frequently Asked Questions

What is the IUPAC name of O-[2-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethyl]hydroxylamine?
The IUPAC name of O-[2-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethyl]hydroxylamine (CID 117391048) is O-[2-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethyl]hydroxylamine.
What is the SMILES notation for O-[2-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethyl]hydroxylamine?
The canonical SMILES for O-[2-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethyl]hydroxylamine is CC(F)c1cc2c(cc1CCON)OCCCO2.
What is the InChIKey of O-[2-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethyl]hydroxylamine?
The InChIKey is JLFFFCMKJOFPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-9(14)11-8-13-12(16-4-2-5-17-13)7-10(11)3-6-18-15/h7-9H,2-6,15H2,1H3.
What are the key properties of O-[2-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethyl]hydroxylamine?
O-[2-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethyl]hydroxylamine has a molecular weight of 255.29 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethyl]hydroxylamine is sourced from PubChem (CID 117391048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).