N-[[(3S)-6-(4-fluorophenoxy)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]hydroxylamine

C15H14FNO4 — CID 10062845

IUPACN-[[(3S)-6-(4-fluorophenoxy)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]hydroxylamine
SMILESONC[C@H]1COc2ccc(Oc3ccc(F)cc3)cc2O1
InChIInChI=1S/C15H14FNO4/c16-10-1-3-11(4-2-10)20-12-5-6-14-15(7-12)21-13(8-17-18)9-19-14/h1-7,13,17-18H,8-9H2/t13-/m0/s1
InChIKeyNEOHGVLXWBSGES-ZDUSSCGKSA-N
MW291.28 g/mol
LogP2.74
Rot. Bonds4

About N-[[(3S)-6-(4-fluorophenoxy)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]hydroxylamine

N-[[(3S)-6-(4-fluorophenoxy)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]hydroxylamine (PubChem CID 10062845) has the molecular formula C15H14FNO4 and a molecular weight of 291.28 g/mol. Its IUPAC name is N-[[(3S)-6-(4-fluorophenoxy)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]hydroxylamine.

Molecular Properties

Compound NameN-[[(3S)-6-(4-fluorophenoxy)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]hydroxylamine
PubChem CID10062845
Molecular FormulaC15H14FNO4
Molecular Weight291.28 g/mol
Exact Mass291.09
IUPAC NameN-[[(3S)-6-(4-fluorophenoxy)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]hydroxylamine
SMILESONC[C@H]1COc2ccc(Oc3ccc(F)cc3)cc2O1
InChIInChI=1S/C15H14FNO4/c16-10-1-3-11(4-2-10)20-12-5-6-14-15(7-12)21-13(8-17-18)9-19-14/h1-7,13,17-18H,8-9H2/t13-/m0/s1
InChIKeyNEOHGVLXWBSGES-ZDUSSCGKSA-N
XLogP2.74
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]hydroxylamine
CID 88501320
[(3R)-6-(4-fluorophenoxy)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10074382
[(3R)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 54112466
[(3S)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 54112467
3-(bromomethyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine
CID 10658909
N-benzyl-1-[(3S)-6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 10731859
(2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-fluorophenoxy)propanamide
CID 94010612
(2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-fluorophenoxy)propanamide
CID 94010613
methyl 2-(6-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl)acetate
CID 175222678
4-fluoro-N-[(5-phenoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide
CID 46082466
(3R)-3-(bromomethyl)-6-(trifluoromethoxy)-2,3-dihydro-1,4-benzodioxine
CID 90273088
2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)acetonitrile
CID 18177409

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-6-(4-fluorophenoxy)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]hydroxylamine?
The IUPAC name of N-[[(3S)-6-(4-fluorophenoxy)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]hydroxylamine (CID 10062845) is N-[[(3S)-6-(4-fluorophenoxy)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]hydroxylamine.
What is the SMILES notation for N-[[(3S)-6-(4-fluorophenoxy)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]hydroxylamine?
The canonical SMILES for N-[[(3S)-6-(4-fluorophenoxy)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]hydroxylamine is ONC[C@H]1COc2ccc(Oc3ccc(F)cc3)cc2O1.
What is the InChIKey of N-[[(3S)-6-(4-fluorophenoxy)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]hydroxylamine?
The InChIKey is NEOHGVLXWBSGES-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H14FNO4/c16-10-1-3-11(4-2-10)20-12-5-6-14-15(7-12)21-13(8-17-18)9-19-14/h1-7,13,17-18H,8-9H2/t13-/m0/s1.
What are the key properties of N-[[(3S)-6-(4-fluorophenoxy)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]hydroxylamine?
N-[[(3S)-6-(4-fluorophenoxy)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]hydroxylamine has a molecular weight of 291.28 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-6-(4-fluorophenoxy)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]hydroxylamine is sourced from PubChem (CID 10062845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).