8-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C11H14FNO2 — CID 81482118

IUPAC8-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCONC1CCCOc2cc(F)ccc21
InChIInChI=1S/C11H14FNO2/c1-14-13-10-3-2-6-15-11-7-8(12)4-5-9(10)11/h4-5,7,10,13H,2-3,6H2,1H3
InChIKeyZKZJGPUFNJFJII-UHFFFAOYSA-N
MW211.24 g/mol
LogP2.19
Rot. Bonds2

About 8-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

8-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 81482118) has the molecular formula C11H14FNO2 and a molecular weight of 211.24 g/mol. Its IUPAC name is 8-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name8-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID81482118
Molecular FormulaC11H14FNO2
Molecular Weight211.24 g/mol
Exact Mass211.10
IUPAC Name8-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCONC1CCCOc2cc(F)ccc21
InChIInChI=1S/C11H14FNO2/c1-14-13-10-3-2-6-15-11-7-8(12)4-5-9(10)11/h4-5,7,10,13H,2-3,6H2,1H3
InChIKeyZKZJGPUFNJFJII-UHFFFAOYSA-N
XLogP2.19
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-bromo-7-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 83234816
7-chloro-8-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 82717073
3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butan-1-ol
CID 110013521
7-chloro-N-methoxy-3,4-dihydro-2H-chromen-4-amine
CID 81481829
7-fluoro-N-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43511971
[3-[[[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]phenyl]methanol
CID 99782512
(5S)-8-fluoro-N-[(4-methylsulfanyloxan-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 99853403
8-bromo-N-(4-fluoro-2-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43764933
4-[[[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]oxan-4-ol
CID 99777281
(2S,4S)-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-methylpiperidine-4-carboxamide
CID 120641361
N-methoxy-7-(2-methylbutan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 81481929
7-butyl-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 113322712

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 8-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 81482118) is 8-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 8-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 8-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is CONC1CCCOc2cc(F)ccc21.
What is the InChIKey of 8-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is ZKZJGPUFNJFJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO2/c1-14-13-10-3-2-6-15-11-7-8(12)4-5-9(10)11/h4-5,7,10,13H,2-3,6H2,1H3.
What are the key properties of 8-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
8-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 211.24 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 81482118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).